CID 82737

Octadecyl benzoate

Structural Information

Molecular Formula
C25H42O2
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)C1=CC=CC=C1
InChI
InChI=1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-25(26)24-21-18-17-19-22-24/h17-19,21-22H,2-16,20,23H2,1H3
InChIKey
KPWVFNOPNOTYNJ-UHFFFAOYSA-N
Compound name
octadecyl benzoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1534
Patents

374.31848 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.325756 203.3
[M+Na]+ 397.307698 203.8
[M-H]- 373.311204 203.8
[M+NH4]+ 392.352303 215.2
[M+K]+ 413.281638 198.8
[M+H-H2O]+ 357.315740 194.3
[M+HCOO]- 419.316681 222.1
[M+CH3COO]- 433.332331 222.5
[M+Na-2H]- 395.293146 201.4
[M]+ 374.31793142 210.5
[M]- 374.31902858 210.5
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