CID 52239

63101-32-6

Structural Information

Molecular Formula

C₉H₁₁N₅O₂

SMILES

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

InChI

InChI=1S/C9H11N5O2/c10-8(11)14-9(12)13-6-3-1-5(2-4-6)7(15)16/h1-4H,(H,15,16)(H6,10,11,12,13,14)

InChIKey

SQVQYPFROZNYOG-UHFFFAOYSA-N

Compound name

4-[[amino-(diaminomethylideneamino)methylidene]amino]benzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 1
Patents: 221.09128 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]+	222.09856	147.5
[M+Na]+	244.08050	152.1
[M-H]-	220.08400	151.4
[M+NH4]+	239.12510	163.7
[M+K]+	260.05444	151.3
[M+H-H2O]+	204.08854	139.5
[M+HCOO]-	266.08948	174.7
[M+CH3COO]-	280.10513	201.5
[M+Na-2H]-	242.06595	150.0
[M]+	221.09073	141.4
[M]-	221.09183	141.4

Literature stripe

literature stripe

Patent stripe

patents stripe