CID 506045

Chembl292232

Structural Information

Molecular Formula

C₁₂H₁₄N₄O₃

SMILES

C1CC(=O)N(C1)C2=C(C=C(C=C2)C(=O)O)N=C(N)N

InChI

InChI=1S/C12H14N4O3/c13-12(14)15-8-6-7(11(18)19)3-4-9(8)16-5-1-2-10(16)17/h3-4,6H,1-2,5H2,(H,18,19)(H4,13,14,15)

InChIKey

VJGFKLUNIKFVLP-UHFFFAOYSA-N

Compound name

3-(diaminomethylideneamino)-4-(2-oxopyrrolidin-1-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 2
Patents: 262.1066 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]+	263.11388	157.3
[M+Na]+	285.09582	162.7
[M-H]-	261.09932	162.1
[M+NH4]+	280.14042	172.6
[M+K]+	301.06976	160.2
[M+H-H2O]+	245.10386	149.2
[M+HCOO]-	307.10480	179.9
[M+CH3COO]-	321.12045	202.1
[M+Na-2H]-	283.08127	157.1
[M]+	262.10605	152.0
[M]-	262.10715	152.0

Literature stripe

literature stripe

Patent stripe

patents stripe