CID 17549

4-nitrohippuric acid

Structural Information

Molecular Formula
C9H8N2O5
SMILES
C1=CC(=CC=C1C(=O)NCC(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C9H8N2O5/c12-8(13)5-10-9(14)6-1-3-7(4-2-6)11(15)16/h1-4H,5H2,(H,10,14)(H,12,13)
InChIKey
XCMUCRMMVDSVEL-UHFFFAOYSA-N
Compound name
2-[(4-nitrobenzoyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

157
Patents

224.04332 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.05060 143.0
[M+Na]+ 247.03254 148.5
[M-H]- 223.03604 145.4
[M+NH4]+ 242.07714 158.8
[M+K]+ 263.00648 143.2
[M+H-H2O]+ 207.04058 141.2
[M+HCOO]- 269.04152 167.2
[M+CH3COO]- 283.05717 180.9
[M+Na-2H]- 245.01799 149.1
[M]+ 224.04277 140.8
[M]- 224.04387 140.8
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