CID 99223

3-methylhippuric acid

Structural Information

Molecular Formula
C10H11NO3
SMILES
CC1=CC(=CC=C1)C(=O)NCC(=O)O
InChI
InChI=1S/C10H11NO3/c1-7-3-2-4-8(5-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
InChIKey
YKAKNMHEIJUKEX-UHFFFAOYSA-N
Compound name
2-[(3-methylbenzoyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

34
References

191
Patents

193.0739 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.08118 141.5
[M+Na]+ 216.06312 151.8
[M+NH4]+ 211.10772 148.1
[M+K]+ 232.03706 147.4
[M-H]- 192.06662 142.1
[M+Na-2H]- 214.04857 146.5
[M]+ 193.07335 142.8
[M]- 193.07445 142.8
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