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
1
Annotation Hits

0
References

193
Patents

380.23514 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.24242 198.7
[M+Na]+ 403.22436 201.2
[M-H]- 379.22786 203.3
[M+NH4]+ 398.26896 209.8
[M+K]+ 419.19830 196.2
[M+H-H2O]+ 363.23240 189.0
[M+HCOO]- 425.23334 218.2
[M+CH3COO]- 439.24899 221.3
[M+Na-2H]- 401.20981 197.5
[M]+ 380.23459 203.4
[M]- 380.23569 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