Metabolite Acrolein

Name

Acrolein

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

7864XYD3JJ

CAS number

Not Available

Weight

Average: 56.0633
Monoisotopic: 56.02621475

Chemical Formula

C₃H₄O

InChI Key

HGINCPLSRVDWNT-UHFFFAOYSA-N

InChI

InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2

IUPAC Name

prop-2-enal

SMILES

C=CC=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a6r-9000000000-4a086c1c9c7836b7b307
GC-MS Spectrum - EI-B	GC-MS	splash10-0a4i-9000000000-f6aba25388da7855f3eb
GC-MS Spectrum - EI-B	GC-MS	splash10-004i-9000000000-a667e77a9d666459b411
Mass Spectrum (Electron Ionization)	MS	splash10-056r-9000000000-34c0891db414206d2b40
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052r-9000000000-6e076cec1a83cf740af3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9000000000-8b86af91251948f6175f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-9000000000-18f11e0cfc95ffb460ca
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9000000000-38a0d323bb6ddf545d97
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-9000000000-6f71279d2c164c0bcff4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9000000000-38a0d323bb6ddf545d97
1H NMR Spectrum	1D NMR	Not Applicable
13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	116.75473	predicted	DeepCCS 1.0 (2019)
[M+H]+	96.2961407	predicted	DarkChem Lite v0.1.0
[M+H]+	96.3559407	predicted	DarkChem Lite v0.1.0
[M+H]+	96.4437407	predicted	DarkChem Lite v0.1.0
[M+H]+	96.3308407	predicted	DarkChem Lite v0.1.0
[M+H]+	118.71748	predicted	DeepCCS 1.0 (2019)
[M+Na]+	95.8444407	predicted	DarkChem Lite v0.1.0
[M+Na]+	95.8581407	predicted	DarkChem Lite v0.1.0
[M+Na]+	95.8850407	predicted	DarkChem Lite v0.1.0
[M+Na]+	95.8698407	predicted	DarkChem Lite v0.1.0
[M+Na]+	126.889435	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties