CID 21208

5131-58-8

Structural Information

Molecular Formula

C₆H₇N₃O₂

SMILES

C1=CC(=C(C=C1N)N)[N+](=O)[O-]

InChI

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

InChIKey

DPIZKMGPXNXSGL-UHFFFAOYSA-N

Compound name

4-nitrobenzene-1,3-diamine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 2227
Patents: 153.05383 Da
Monoisotopic Mass: 0.5
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]+	154.06111	126.5
[M+Na]+	176.04305	138.2
[M+NH4]+	171.08765	134.6
[M+K]+	192.01699	136.1
[M-H]-	152.04655	130.6
[M+Na-2H]-	174.02850	132.8
[M]+	153.05328	129.0
[M]-	153.05438	129.0

Literature stripe

literature stripe

Patent stripe

patents stripe