CID 12559087

3-methyl-4-oxo-4-phenylbutanoic acid

Structural Information

Molecular Formula
C11H12O3
SMILES
CC(CC(=O)O)C(=O)C1=CC=CC=C1
InChI
InChI=1S/C11H12O3/c1-8(7-10(12)13)11(14)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13)
InChIKey
YBDWBJYRJYONCB-UHFFFAOYSA-N
Compound name
3-methyl-4-oxo-4-phenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

192.07864 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.08592 141.2
[M+Na]+ 215.06786 147.0
[M-H]- 191.07136 143.3
[M+NH4]+ 210.11246 159.6
[M+K]+ 231.04180 145.6
[M+H-H2O]+ 175.07590 135.4
[M+HCOO]- 237.07684 161.7
[M+CH3COO]- 251.09249 181.6
[M+Na-2H]- 213.05331 144.1
[M]+ 192.07809 141.0
[M]- 192.07919 141.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe