Metabolite 3-(4-fluorophenoxy)propanal

Name

3-(4-fluorophenoxy)propanal

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

FV6JT9B4N3

CAS number

Not Available

Weight

Average: 168.167
Monoisotopic: 168.058657693

Chemical Formula

C₉H₉FO₂

InChI Key

JUKZPSFOMPCDJN-UHFFFAOYSA-N

InChI

InChI=1S/C9H9FO2/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-6H,1,7H2

IUPAC Name

3-(4-fluorophenoxy)propanal

SMILES

[H]C(=O)C([H])([H])C([H])([H])OC1=C([H])C([H])=C(F)C([H])=C1[H]

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052r-9100000000-edb10f847d2be5180a27
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0297-3900000000-1682a2017c759a8b4365
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002r-5900000000-bd414b441e83ac76e2d6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03dl-9800000000-7b93da51c277ad582749
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-9600000000-e2362f452e013d87ef7b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0w29-9400000000-2d73a27bf4c103576d3d

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	148.42278	predicted	DeepCCS 1.0 (2019)
[M+H]+	150.77972	predicted	DeepCCS 1.0 (2019)
[M+Na]+	157.03639	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties