CID 3532623

4-carbamimidoylbenzoic acid hydrochloride

Structural Information

Molecular Formula

C₈H₈N₂O₂

SMILES

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

InChI

InChI=1S/C8H8N2O2/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H3,9,10)(H,11,12)

InChIKey

OPMDVIDBSGETBB-UHFFFAOYSA-N

Compound name

4-carbamimidoylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 211
Patents: 164.05858 Da
Monoisotopic Mass: 1.4
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]+	165.06586	133.7
[M+Na]+	187.04780	143.2
[M+NH4]+	182.09240	140.5
[M+K]+	203.02174	139.4
[M-H]-	163.05130	135.0
[M+Na-2H]-	185.03325	138.8
[M]+	164.05803	134.9
[M]-	164.05913	134.9

Literature stripe

literature stripe

Patent stripe

patents stripe