CID 98834

5-nitroisophthaldiamide

Structural Information

Molecular Formula
C8H7N3O4
SMILES
C1=C(C=C(C=C1C(=O)N)[N+](=O)[O-])C(=O)N
InChI
InChI=1S/C8H7N3O4/c9-7(12)4-1-5(8(10)13)3-6(2-4)11(14)15/h1-3H,(H2,9,12)(H2,10,13)
InChIKey
SDQJTJLJXCWVQR-UHFFFAOYSA-N
Compound name
5-nitrobenzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

85
Patents

209.04366 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.05094 138.7
[M+Na]+ 232.03288 145.2
[M-H]- 208.03638 141.9
[M+NH4]+ 227.07748 155.3
[M+K]+ 248.00682 139.8
[M+H-H2O]+ 192.04092 136.9
[M+HCOO]- 254.04186 164.3
[M+CH3COO]- 268.05751 183.9
[M+Na-2H]- 230.01833 143.4
[M]+ 209.04311 134.4
[M]- 209.04421 134.4
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

patents stripe