CID 7452

1,3-dinitrobenzene

Structural Information

Molecular Formula

C₆H₄N₂O₄

SMILES

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

InChI

InChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H

InChIKey

WDCYWAQPCXBPJA-UHFFFAOYSA-N

Compound name

1,3-dinitrobenzene

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 870
References: 30548
Patents: 168.0171 Da
Monoisotopic Mass: 1.5
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]+	169.02438	133.2
[M+Na]+	191.00632	147.0
[M+NH4]+	186.05092	141.3
[M+K]+	206.98026	146.5
[M-H]-	167.00982	137.5
[M+Na-2H]-	188.99177	139.6
[M]+	168.01655	136.1
[M]-	168.01765	136.1

Literature stripe

literature stripe

Patent stripe

patents stripe