CID 506102

Benzoic acid deriv. 183

Structural Information

Molecular Formula

C₈H₁₀N₄O₂

SMILES

C1=C(C=C(C=C1N)N=C(N)N)C(=O)O

InChI

InChI=1S/C8H10N4O2/c9-5-1-4(7(13)14)2-6(3-5)12-8(10)11/h1-3H,9H2,(H,13,14)(H4,10,11,12)

InChIKey

GKIXZKLTUITMPI-UHFFFAOYSA-N

Compound name

3-amino-5-(diaminomethylideneamino)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 12
Patents: 194.08037 Da
Monoisotopic Mass: -0.7
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]+	195.08765	140.4
[M+Na]+	217.06959	146.7
[M-H]-	193.07309	143.3
[M+NH4]+	212.11419	157.7
[M+K]+	233.04353	145.0
[M+H-H2O]+	177.07763	133.4
[M+HCOO]-	239.07857	166.2
[M+CH3COO]-	253.09422	193.1
[M+Na-2H]-	215.05504	143.0
[M]+	194.07982	134.7
[M]-	194.08092	134.7

Literature stripe

literature stripe

Patent stripe

patents stripe