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]+ 213.014216 139.3
[M+Na]+ 234.996158 146.9
[M-H]- 210.999664 142.5
[M+NH4]+ 230.040763 155.2
[M+K]+ 250.970098 137.4
[M+H-H2O]+ 195.004200 142.6
[M+HCOO]- 257.005141 164.9
[M+CH3COO]- 271.020791 172.9
[M+Na-2H]- 232.981606 148.1
[M]+ 212.00639142 137.1
[M]- 212.00748858 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

literature stripe

Patent stripe

patents stripe