CID 7016425

4-carbamoyl-3-nitrobenzoic acid

Structural Information

Molecular Formula
C8H6N2O5
SMILES
C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])C(=O)N
InChI
InChI=1S/C8H6N2O5/c9-7(11)5-2-1-4(8(12)13)3-6(5)10(14)15/h1-3H,(H2,9,11)(H,12,13)
InChIKey
LKPGLAHLFCDSNK-UHFFFAOYSA-N
Compound name
4-carbamoyl-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

210.02766 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.03494 137.9
[M+Na]+ 233.01688 144.7
[M-H]- 209.02038 140.4
[M+NH4]+ 228.06148 154.3
[M+K]+ 248.99082 139.4
[M+H-H2O]+ 193.02492 136.6
[M+HCOO]- 255.02586 161.9
[M+CH3COO]- 269.04151 179.1
[M+Na-2H]- 231.00233 142.9
[M]+ 210.02711 134.9
[M]- 210.02821 134.9
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