CID 21738089

4-benzoylphenyl dodecanoate

Structural Information

Molecular Formula
C25H32O3
SMILES
CCCCCCCCCCCC(=O)OC1=CC=C(C=C1)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C25H32O3/c1-2-3-4-5-6-7-8-9-13-16-24(26)28-23-19-17-22(18-20-23)25(27)21-14-11-10-12-15-21/h10-12,14-15,17-20H,2-9,13,16H2,1H3
InChIKey
FDHGNZHRYOAXEX-UHFFFAOYSA-N
Compound name
(4-benzoylphenyl) dodecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

239
Patents

380.23514 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.242416 198.7
[M+Na]+ 403.224358 201.2
[M-H]- 379.227864 203.3
[M+NH4]+ 398.268963 209.8
[M+K]+ 419.198298 196.2
[M+H-H2O]+ 363.232400 189.0
[M+HCOO]- 425.233341 218.2
[M+CH3COO]- 439.248991 221.3
[M+Na-2H]- 401.209806 197.5
[M]+ 380.23459142 203.4
[M]- 380.23568858 203.4
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