CID 2760002

4-(3-methylphenyl)-4-oxobutyric acid

Structural Information

Molecular Formula
C11H12O3
SMILES
CC1=CC(=CC=C1)C(=O)CCC(=O)O
InChI
InChI=1S/C11H12O3/c1-8-3-2-4-9(7-8)10(12)5-6-11(13)14/h2-4,7H,5-6H2,1H3,(H,13,14)
InChIKey
NZHPMZMVALJALH-UHFFFAOYSA-N
Compound name
4-(3-methylphenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
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 141.4
[M+Na]+ 215.06786 152.8
[M+NH4]+ 210.11246 148.5
[M+K]+ 231.04180 147.8
[M-H]- 191.07136 141.9
[M+Na-2H]- 213.05331 146.6
[M]+ 192.07809 142.9
[M]- 192.07919 142.9
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