CID 506096

Chembl336080

Structural Information

Molecular Formula

C₁₀H₁₂N₄O₃

SMILES

CNC(=O)C1=C(C=C(C=C1)C(=O)O)N=C(N)N

InChI

InChI=1S/C10H12N4O3/c1-13-8(15)6-3-2-5(9(16)17)4-7(6)14-10(11)12/h2-4H,1H3,(H,13,15)(H,16,17)(H4,11,12,14)

InChIKey

BXEJVSHCAXSLIH-UHFFFAOYSA-N

Compound name

3-(diaminomethylideneamino)-4-(methylcarbamoyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 1
Patents: 236.09094 Da
Monoisotopic Mass: -0.8
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]+	237.098216	151.6
[M+Na]+	259.080158	156.9
[M-H]-	235.083664	154.7
[M+NH4]+	254.124763	167.3
[M+K]+	275.054098	155.8
[M+H-H2O]+	219.088200	144.2
[M+HCOO]-	281.089141	176.8
[M+CH3COO]-	295.104791	201.4
[M+Na-2H]-	257.065606	153.1
[M]+	236.09039142	147.6
[M]-	236.09148858	147.6

Literature stripe

literature stripe

Patent stripe

patents stripe