CID 4359525

3694-52-8

Structural Information

Molecular Formula

C₆H₇N₃O₂

SMILES

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

InChI

InChI=1S/C6H7N3O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,7-8H2

InChIKey

IOCXBXZBNOYTLQ-UHFFFAOYSA-N

Compound name

3-nitrobenzene-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 26
References: 4911
Patents: 153.05383 Da
Monoisotopic Mass: 1.3
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]+	154.061106	125.4
[M+Na]+	176.043048	133.1
[M-H]-	152.046554	128.9
[M+NH4]+	171.087653	144.9
[M+K]+	192.016988	127.3
[M+H-H2O]+	136.051090	124.2
[M+HCOO]-	198.052031	152.9
[M+CH3COO]-	212.067681	173.8
[M+Na-2H]-	174.028496	133.3
[M]+	153.05328142	120.4
[M]-	153.05437858	120.4

Literature stripe

literature stripe

Patent stripe

patents stripe