CID 10057817

2-amino-5-cyanobenzoic acid

Structural Information

Molecular Formula

C₈H₆N₂O₂

SMILES

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

InChI

InChI=1S/C8H6N2O2/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-3H,10H2,(H,11,12)

InChIKey

HQNZNIJPAYTWJK-UHFFFAOYSA-N

Compound name

2-amino-5-cyanobenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 295
Patents: 162.04292 Da
Monoisotopic Mass: 0.7
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]+	163.05020	134.8
[M+Na]+	185.03214	145.5
[M+NH4]+	180.07674	138.7
[M+K]+	201.00608	137.9
[M-H]-	161.03564	128.8
[M+Na-2H]-	183.01759	137.7
[M]+	162.04237	133.6
[M]-	162.04347	133.6

Literature stripe

literature stripe

Patent stripe

patents stripe