CID 159772

4-guanidinobenzoic acid

Structural Information

Molecular Formula

C₈H₉N₃O₂

SMILES

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

InChI

InChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)

InChIKey

SXTSBZBQQRIYCU-UHFFFAOYSA-N

Compound name

4-(diaminomethylideneamino)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 21
References: 1436
Patents: 179.06947 Da
Monoisotopic Mass: 0.6
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]+	180.07675	137.5
[M+Na]+	202.05869	146.0
[M+NH4]+	197.10329	144.0
[M+K]+	218.03263	142.5
[M-H]-	178.06219	139.3
[M+Na-2H]-	200.04414	142.4
[M]+	179.06892	138.7
[M]-	179.07002	138.7

Literature stripe

literature stripe

Patent stripe

patents stripe