CID 104091

4-hydroxy-3,5-dinitrobenzaldehyde

Structural Information

Molecular Formula
C7H4N2O6
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])C=O
InChI
InChI=1S/C7H4N2O6/c10-3-4-1-5(8(12)13)7(11)6(2-4)9(14)15/h1-3,11H
InChIKey
DFAVWLKOYKKDFX-UHFFFAOYSA-N
Compound name
4-hydroxy-3,5-dinitrobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

212.00694 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.01422 139.3
[M+Na]+ 234.99616 146.9
[M-H]- 210.99966 142.5
[M+NH4]+ 230.04076 155.2
[M+K]+ 250.97010 137.4
[M+H-H2O]+ 195.00420 142.6
[M+HCOO]- 257.00514 164.9
[M+CH3COO]- 271.02079 172.9
[M+Na-2H]- 232.98161 148.1
[M]+ 212.00639 137.1
[M]- 212.00749 137.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.