CID 4511

3,5-dinitrobenzamide

Structural Information

Molecular Formula
C7H5N3O5
SMILES
C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)N
InChI
InChI=1S/C7H5N3O5/c8-7(11)4-1-5(9(12)13)3-6(2-4)10(14)15/h1-3H,(H2,8,11)
InChIKey
UUKWKUSGGZNXGA-UHFFFAOYSA-N
Compound name
3,5-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

42
References

3387
Patents

211.02292 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.030196 139.2
[M+Na]+ 234.012138 145.3
[M-H]- 210.015644 142.7
[M+NH4]+ 229.056743 154.9
[M+K]+ 249.986078 136.2
[M+H-H2O]+ 194.020180 141.8
[M+HCOO]- 256.021121 165.4
[M+CH3COO]- 270.036771 176.9
[M+Na-2H]- 231.997586 147.1
[M]+ 211.02237142 134.7
[M]- 211.02346858 134.7
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