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

108
Patents

332.27155 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.27883 189.9
[M+Na]+ 355.26077 191.7
[M-H]- 331.26427 190.9
[M+NH4]+ 350.30537 203.5
[M+K]+ 371.23471 187.4
[M+H-H2O]+ 315.26881 181.4
[M+HCOO]- 377.26975 209.6
[M+CH3COO]- 391.28540 213.6
[M+Na-2H]- 353.24622 189.6
[M]+ 332.27100 195.9
[M]- 332.27210 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