CID 4047131

3-nitrobenzidine

Structural Information

Molecular Formula

C₁₂H₁₁N₃O₂

SMILES

C1=CC(=CC=C1C2=CC(=C(C=C2)N)[N+](=O)[O-])N

InChI

InChI=1S/C12H11N3O2/c13-10-4-1-8(2-5-10)9-3-6-11(14)12(7-9)15(16)17/h1-7H,13-14H2

InChIKey

OESUYYFUIPUBIV-UHFFFAOYSA-N

Compound name

4-(4-aminophenyl)-2-nitroaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 57
Patents: 229.08513 Da
Monoisotopic Mass: 2.7
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]+	230.092406	146.9
[M+Na]+	252.074348	153.8
[M-H]-	228.077854	153.3
[M+NH4]+	247.118953	163.0
[M+K]+	268.048288	146.0
[M+H-H2O]+	212.082390	144.0
[M+HCOO]-	274.083331	173.7
[M+CH3COO]-	288.098981	189.1
[M+Na-2H]-	250.059796	153.7
[M]+	229.08458142	142.0
[M]-	229.08567858	142.0

Literature stripe

literature stripe

Patent stripe

patents stripe