CID 10268510

Pentadecyl benzoate

Structural Information

Molecular Formula
C22H36O2
SMILES
CCCCCCCCCCCCCCCOC(=O)C1=CC=CC=C1
InChI
InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24-22(23)21-18-15-14-16-19-21/h14-16,18-19H,2-13,17,20H2,1H3
InChIKey
OBFVUHBJCUHVPI-UHFFFAOYSA-N
Compound name
pentadecyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

123
Patents

332.27155 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.278826 189.9
[M+Na]+ 355.260768 191.7
[M-H]- 331.264274 190.9
[M+NH4]+ 350.305373 203.5
[M+K]+ 371.234708 187.4
[M+H-H2O]+ 315.268810 181.4
[M+HCOO]- 377.269751 209.6
[M+CH3COO]- 391.285401 213.6
[M+Na-2H]- 353.246216 189.6
[M]+ 332.27100142 195.9
[M]- 332.27209858 195.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe