CID 9951506

Isostearyl benzoate

Structural Information

Molecular Formula
C25H42O2
SMILES
CC(C)CCCCCCCCCCCCCCCOC(=O)C1=CC=CC=C1
InChI
InChI=1S/C25H42O2/c1-23(2)19-15-12-10-8-6-4-3-5-7-9-11-13-18-22-27-25(26)24-20-16-14-17-21-24/h14,16-17,20-21,23H,3-13,15,18-19,22H2,1-2H3
InChIKey
BDEHGQOUMOLWCN-UHFFFAOYSA-N
Compound name
16-methylheptadecyl benzoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1997
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 204.1
[M+Na]+ 397.307698 204.4
[M-H]- 373.311204 204.6
[M+NH4]+ 392.352303 215.9
[M+K]+ 413.281638 199.8
[M+H-H2O]+ 357.315740 195.2
[M+HCOO]- 419.316681 221.8
[M+CH3COO]- 433.332331 223.2
[M+Na-2H]- 395.293146 200.9
[M]+ 374.31793142 210.6
[M]- 374.31902858 210.6
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