CID 529083

Ketoprofen methyl ester

Structural Information

Molecular Formula
C17H16O3
SMILES
CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)OC
InChI
InChI=1S/C17H16O3/c1-12(17(19)20-2)14-9-6-10-15(11-14)16(18)13-7-4-3-5-8-13/h3-12H,1-2H3
InChIKey
BIOCOYIPJQMGTN-UHFFFAOYSA-N
Compound name
methyl 2-(3-benzoylphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

282
Patents

268.10995 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.11723 161.2
[M+Na]+ 291.09917 167.1
[M-H]- 267.10267 167.7
[M+NH4]+ 286.14377 177.0
[M+K]+ 307.07311 164.6
[M+H-H2O]+ 251.10721 153.5
[M+HCOO]- 313.10815 182.6
[M+CH3COO]- 327.12380 198.5
[M+Na-2H]- 289.08462 163.4
[M]+ 268.10940 162.7
[M]- 268.11050 162.7
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

patents stripe