CID 69710796

3-(4-cyano-2-fluorophenyl)propanoic acid

Structural Information

Molecular Formula

C₁₀H₈FNO₂

SMILES

C1=CC(=C(C=C1C#N)F)CCC(=O)O

InChI

InChI=1S/C10H8FNO2/c11-9-5-7(6-12)1-2-8(9)3-4-10(13)14/h1-2,5H,3-4H2,(H,13,14)

InChIKey

UYFHEDUDZUHCBI-UHFFFAOYSA-N

Compound name

3-(4-cyano-2-fluorophenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 193.05391 Da
Monoisotopic Mass: 1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	194.06119	141.3
[M+Na]+	216.04313	152.5
[M+NH4]+	211.08773	144.8
[M+K]+	232.01707	143.6
[M-H]-	192.04663	133.6
[M+Na-2H]-	214.02858	143.8
[M]+	193.05336	139.7
[M]-	193.05446	139.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe