CID 12982326

61700-58-1

Structural Information

Molecular Formula

C₈H₆N₂O₂

SMILES

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

InChI

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

InChIKey

OJXNIYRRNNEFEB-UHFFFAOYSA-N

Compound name

4-(cyanoamino)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 162.04292 Da
Monoisotopic Mass: 2.2
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]+	163.050196	135.5
[M+Na]+	185.032138	144.8
[M-H]-	161.035644	137.8
[M+NH4]+	180.076743	153.1
[M+K]+	201.006078	142.3
[M+H-H2O]+	145.040180	123.3
[M+HCOO]-	207.041121	155.8
[M+CH3COO]-	221.056771	189.7
[M+Na-2H]-	183.017586	141.2
[M]+	162.04237142	129.2
[M]-	162.04346858	129.2

Literature stripe

literature stripe

Patent stripe

patents stripe