CID 11551966

Cetyl benzoate

Structural Information

Molecular Formula
C23H38O2
SMILES
CCCCCCCCCCCCCCCCOC(=O)C1=CC=CC=C1
InChI
InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25-23(24)22-19-16-15-17-20-22/h15-17,19-20H,2-14,18,21H2,1H3
InChIKey
RAMRROOXFMYSNA-UHFFFAOYSA-N
Compound name
hexadecyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

797
Patents

346.28717 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.29445 194.4
[M+Na]+ 369.27639 195.8
[M-H]- 345.27989 195.2
[M+NH4]+ 364.32099 207.4
[M+K]+ 385.25033 191.2
[M+H-H2O]+ 329.28443 185.7
[M+HCOO]- 391.28537 213.8
[M+CH3COO]- 405.30102 216.6
[M+Na-2H]- 367.26184 193.6
[M]+ 346.28662 200.8
[M]- 346.28772 200.8
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