CID 291780

22027-51-6

Structural Information

Molecular Formula
C11H12O3
SMILES
CC1=CC=C(C=C1)C(=O)CC(=O)OC
InChI
InChI=1S/C11H12O3/c1-8-3-5-9(6-4-8)10(12)7-11(13)14-2/h3-6H,7H2,1-2H3
InChIKey
BIKPAXOCIFGWRJ-UHFFFAOYSA-N
Compound name
methyl 3-(4-methylphenyl)-3-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

192.07864 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.08592 139.6
[M+Na]+ 215.06786 147.2
[M-H]- 191.07136 143.5
[M+NH4]+ 210.11246 159.2
[M+K]+ 231.04180 146.2
[M+H-H2O]+ 175.07590 133.8
[M+HCOO]- 237.07684 162.7
[M+CH3COO]- 251.09249 183.8
[M+Na-2H]- 213.05331 143.7
[M]+ 192.07809 142.3
[M]- 192.07919 142.3
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

No patent data available for this compound.