CID 114491

3-benzoyl-2-methyllactic acid

Structural Information

Molecular Formula
C11H12O4
SMILES
CC(CC(=O)C1=CC=CC=C1)(C(=O)O)O
InChI
InChI=1S/C11H12O4/c1-11(15,10(13)14)7-9(12)8-5-3-2-4-6-8/h2-6,15H,7H2,1H3,(H,13,14)
InChIKey
KLQDKKWLFNZONJ-UHFFFAOYSA-N
Compound name
2-hydroxy-2-methyl-4-oxo-4-phenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.07356 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.080836 143.9
[M+Na]+ 231.062778 149.9
[M-H]- 207.066284 144.8
[M+NH4]+ 226.107383 161.0
[M+K]+ 247.036718 148.1
[M+H-H2O]+ 191.070820 138.8
[M+HCOO]- 253.071761 162.6
[M+CH3COO]- 267.087411 180.6
[M+Na-2H]- 229.048226 148.5
[M]+ 208.07301142 143.4
[M]- 208.07410858 143.4
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

No patent data available for this compound.