CID 129318296

2-ethylhexyl 2-(3-benzoylphenyl)propionate (ketoprofen 2-ethylhexyl ester)

Structural Information

Molecular Formula
C24H30O3
SMILES
CCCCC(CC)COC(=O)C(C)C1=CC(=CC=C1)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C24H30O3/c1-4-6-11-19(5-2)17-27-24(26)18(3)21-14-10-15-22(16-21)23(25)20-12-8-7-9-13-20/h7-10,12-16,18-19H,4-6,11,17H2,1-3H3
InChIKey
TZIZAVMQKWLAIE-UHFFFAOYSA-N
Compound name
2-ethylhexyl 2-(3-benzoylphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.21948 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.22676 193.6
[M+Na]+ 389.20870 196.0
[M-H]- 365.21220 198.7
[M+NH4]+ 384.25330 205.2
[M+K]+ 405.18264 192.5
[M+H-H2O]+ 349.21674 184.6
[M+HCOO]- 411.21768 211.5
[M+CH3COO]- 425.23333 220.1
[M+Na-2H]- 387.19415 190.7
[M]+ 366.21893 196.9
[M]- 366.22003 196.9
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

No patent data available for this compound.