CID 817965

N-(4-cyanophenyl)glycine

Structural Information

Molecular Formula

C₉H₈N₂O₂

SMILES

C1=CC(=CC=C1C#N)NCC(=O)O

InChI

InChI=1S/C9H8N2O2/c10-5-7-1-3-8(4-2-7)11-6-9(12)13/h1-4,11H,6H2,(H,12,13)

InChIKey

KJRQMXRCZULRHF-UHFFFAOYSA-N

Compound name

2-(4-cyanoanilino)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 588
Patents: 176.05858 Da
Monoisotopic Mass: 0.3
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]+	177.06586	139.8
[M+Na]+	199.04780	150.2
[M+NH4]+	194.09240	143.7
[M+K]+	215.02174	141.9
[M-H]-	175.05130	133.9
[M+Na-2H]-	197.03325	143.0
[M]+	176.05803	138.5
[M]-	176.05913	138.5

Literature stripe

literature stripe

Patent stripe

patents stripe