Metabolite 2-chloroethanol

Name

2-chloroethanol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

753N66IHAN

CAS number

Not Available

Weight

Average: 80.51
Monoisotopic: 80.0028925

Chemical Formula

C₂H₅ClO

InChI Key

SZIFAVKTNFCBPC-UHFFFAOYSA-N

InChI

InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2

IUPAC Name

2-chloroethan-1-ol

SMILES

[H]C(O)CCl

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-9000000000-0a7a24537c442d92d982
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9000000000-d0778903400b63d0ff8b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-9000000000-9b647fa894b70f872b7e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9000000000-35472982c55f5d7f8a9d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-9000000000-264ceaa086a15ceaefdf
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9000000000-12c07603bb2f44770121

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	93.4882914	predicted	DarkChem Lite v0.1.0
[M-H]-	120.23099	predicted	DeepCCS 1.0 (2019)
[M+H]+	94.1163914	predicted	DarkChem Lite v0.1.0
[M+H]+	122.1264	predicted	DeepCCS 1.0 (2019)
[M+Na]+	93.6134914	predicted	DarkChem Lite v0.1.0
[M+Na]+	130.36131	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties