CID 9579167

Chembl132833

Structural Information

Molecular Formula

C₁₀H₁₂N₄O₂

SMILES

C/C(=N\N=C(N)N)/C1=CC=C(C=C1)C(=O)O

InChI

InChI=1S/C10H12N4O2/c1-6(13-14-10(11)12)7-2-4-8(5-3-7)9(15)16/h2-5H,1H3,(H,15,16)(H4,11,12,14)/b13-6+

InChIKey

SLZWIZAFFHPEPS-AWNIVKPZSA-N

Compound name

4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 220.09602 Da
Monoisotopic Mass: 0.2
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]+	221.10330	148.7
[M+Na]+	243.08524	153.6
[M-H]-	219.08874	152.9
[M+NH4]+	238.12984	165.6
[M+K]+	259.05918	152.6
[M+H-H2O]+	203.09328	141.0
[M+HCOO]-	265.09422	175.2
[M+CH3COO]-	279.10987	200.1
[M+Na-2H]-	241.07069	151.4
[M]+	220.09547	144.8
[M]-	220.09657	144.8

Literature stripe

literature stripe

Patent stripe

patents stripe