CID 91882467

4-chloro-3-cyanophenylacetic acid

Structural Information

Molecular Formula

C₉H₆ClNO₂

SMILES

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

InChI

InChI=1S/C9H6ClNO2/c10-8-2-1-6(4-9(12)13)3-7(8)5-11/h1-3H,4H2,(H,12,13)

InChIKey

WARZDAABAXIDBD-UHFFFAOYSA-N

Compound name

2-(4-chloro-3-cyanophenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 195.00871 Da
Monoisotopic Mass: 1.7
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]+	196.01599	136.1
[M+Na]+	217.99793	148.8
[M+NH4]+	213.04253	140.8
[M+K]+	233.97187	139.9
[M-H]-	194.00143	130.2
[M+Na-2H]-	215.98338	139.9
[M]+	195.00816	135.6
[M]-	195.00926	135.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe