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

96
Patents

192.07864 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.085916 141.2
[M+Na]+ 215.067858 147.0
[M-H]- 191.071364 143.3
[M+NH4]+ 210.112463 159.6
[M+K]+ 231.041798 145.6
[M+H-H2O]+ 175.075900 135.4
[M+HCOO]- 237.076841 161.7
[M+CH3COO]- 251.092491 181.6
[M+Na-2H]- 213.053306 144.1
[M]+ 192.07809142 141.0
[M]- 192.07918858 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