CID 152464

3,4-dimethylhippuric acid

Structural Information

Molecular Formula
C11H13NO3
SMILES
CC1=C(C=C(C=C1)C(=O)NCC(=O)O)C
InChI
InChI=1S/C11H13NO3/c1-7-3-4-9(5-8(7)2)11(15)12-6-10(13)14/h3-5H,6H2,1-2H3,(H,12,15)(H,13,14)
InChIKey
ZDHXVMSVUHHHAE-UHFFFAOYSA-N
Compound name
2-[(3,4-dimethylbenzoyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

26
Patents

207.08954 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.09682 144.5
[M+Na]+ 230.07876 151.6
[M-H]- 206.08226 147.2
[M+NH4]+ 225.12336 162.6
[M+K]+ 246.05270 149.7
[M+H-H2O]+ 190.08680 138.6
[M+HCOO]- 252.08774 167.0
[M+CH3COO]- 266.10339 187.5
[M+Na-2H]- 228.06421 147.5
[M]+ 207.08899 144.8
[M]- 207.09009 144.8
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