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]+ 227.04109 140.8
[M+Na]+ 249.02303 146.7
[M-H]- 225.02653 144.0
[M+NH4]+ 244.06763 155.4
[M+K]+ 264.99697 137.3
[M+H-H2O]+ 209.03107 143.1
[M+HCOO]- 271.03201 167.2
[M+CH3COO]- 285.04766 182.1
[M+Na-2H]- 247.00848 147.7
[M]+ 226.03326 134.8
[M]- 226.03436 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.