CID 69719059

Schembl6245764

Structural Information

Molecular Formula

C₁₀H₉NO₃

SMILES

C1=CC(=CC=C1CC(C(=O)O)O)C#N

InChI

InChI=1S/C10H9NO3/c11-6-8-3-1-7(2-4-8)5-9(12)10(13)14/h1-4,9,12H,5H2,(H,13,14)

InChIKey

ZFCLQIFNIFOPFW-UHFFFAOYSA-N

Compound name

3-(4-cyanophenyl)-2-hydroxypropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 191.05824 Da
Monoisotopic Mass: 0.8
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]+	192.06552	141.4
[M+Na]+	214.04746	151.6
[M+NH4]+	209.09206	144.7
[M+K]+	230.02140	144.3
[M-H]-	190.05096	134.1
[M+Na-2H]-	212.03291	143.5
[M]+	191.05769	139.7
[M]-	191.05879	139.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe