CID 5354342

Butyl oleate

Structural Information

Molecular Formula
C22H42O2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OCCCC
InChI
InChI=1S/C22H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h12-13H,3-11,14-21H2,1-2H3/b13-12-
InChIKey
WIBFFTLQMKKBLZ-SEYXRHQNSA-N
Compound name
butyl (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

8
References

26538
Patents

338.31848 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.325756 195.5
[M+Na]+ 361.307698 196.6
[M-H]- 337.311204 193.0
[M+NH4]+ 356.352303 209.4
[M+K]+ 377.281638 192.4
[M+H-H2O]+ 321.315740 188.1
[M+HCOO]- 383.316681 214.0
[M+CH3COO]- 397.332331 216.9
[M+Na-2H]- 359.293146 192.9
[M]+ 338.31793142 203.7
[M]- 338.31902858 203.7
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