CID 7492

1,4-dinitrobenzene

Structural Information

Molecular Formula
C6H4N2O4
SMILES
C1=CC(=CC=C1[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C6H4N2O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H
InChIKey
FYFDQJRXFWGIBS-UHFFFAOYSA-N
Compound name
1,4-dinitrobenzene
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

77
References

11424
Patents

168.0171 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.02438 131.3
[M+Na]+ 191.00632 138.2
[M-H]- 167.00982 135.4
[M+NH4]+ 186.05092 149.5
[M+K]+ 206.98026 129.5
[M+H-H2O]+ 151.01436 134.6
[M+HCOO]- 213.01530 158.3
[M+CH3COO]- 227.03095 167.7
[M+Na-2H]- 188.99177 141.6
[M]+ 168.01655 128.1
[M]- 168.01765 128.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe