CID 83167

4-nitrophthaldiamide

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

3
References

44
Patents

209.04366 Da
Monoisotopic Mass

-0.4
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

literature stripe

Patent stripe

patents stripe