CID 13401256

36308-36-8

Structural Information

Molecular Formula
C8H5NO4
SMILES
C1=C(C=C(C=C1C=O)[N+](=O)[O-])C=O
InChI
InChI=1S/C8H5NO4/c10-4-6-1-7(5-11)3-8(2-6)9(12)13/h1-5H
InChIKey
RXACCCLYSOFTFW-UHFFFAOYSA-N
Compound name
5-nitrobenzene-1,3-dicarbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

116
Patents

179.02185 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.029126 131.9
[M+Na]+ 202.011068 140.9
[M-H]- 178.014574 136.3
[M+NH4]+ 197.055673 151.3
[M+K]+ 217.985008 135.3
[M+H-H2O]+ 162.019110 131.0
[M+HCOO]- 224.020051 158.8
[M+CH3COO]- 238.035701 173.9
[M+Na-2H]- 199.996516 140.2
[M]+ 179.02130142 132.6
[M]- 179.02239858 132.6
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