CID 79659

Benzyl stearate

Structural Information

Molecular Formula
C25H42O2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(26)27-23-24-20-17-16-18-21-24/h16-18,20-21H,2-15,19,22-23H2,1H3
InChIKey
BPSLVNCMKDXZPC-UHFFFAOYSA-N
Compound name
benzyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1001
Patents

374.31848 Da
Monoisotopic Mass

10.0
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