CID 74773

1954-97-8

Structural Information

Molecular Formula
C9H8N2O5
SMILES
CNC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C9H8N2O5/c1-10-8(12)5-2-6(9(13)14)4-7(3-5)11(15)16/h2-4H,1H3,(H,10,12)(H,13,14)
InChIKey
GVKLFFIPALKQFM-UHFFFAOYSA-N
Compound name
3-(methylcarbamoyl)-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

224.04332 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.05060 142.4
[M+Na]+ 247.03254 148.9
[M-H]- 223.03604 145.2
[M+NH4]+ 242.07714 158.6
[M+K]+ 263.00648 143.7
[M+H-H2O]+ 207.04058 140.9
[M+HCOO]- 269.04152 166.7
[M+CH3COO]- 283.05717 182.1
[M+Na-2H]- 245.01799 148.0
[M]+ 224.04277 140.7
[M]- 224.04387 140.7
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