CID 198148

2-amino-3,5-dinitrobenzamide

Structural Information

Molecular Formula
C7H6N4O5
SMILES
C1=C(C=C(C(=C1C(=O)N)N)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H6N4O5/c8-6-4(7(9)12)1-3(10(13)14)2-5(6)11(15)16/h1-2H,8H2,(H2,9,12)
InChIKey
KTGYSUKUKPGPES-UHFFFAOYSA-N
Compound name
2-amino-3,5-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

19
Patents

226.03381 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.041086 140.8
[M+Na]+ 249.023028 146.7
[M-H]- 225.026534 144.0
[M+NH4]+ 244.067633 155.4
[M+K]+ 264.996968 137.3
[M+H-H2O]+ 209.031070 143.1
[M+HCOO]- 271.032011 167.2
[M+CH3COO]- 285.047661 182.1
[M+Na-2H]- 247.008476 147.7
[M]+ 226.03326142 134.8
[M]- 226.03435858 134.8
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