CID 562246

Benzyl decanoate

Structural Information

Molecular Formula
C17H26O2
SMILES
CCCCCCCCCC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C17H26O2/c1-2-3-4-5-6-7-11-14-17(18)19-15-16-12-9-8-10-13-16/h8-10,12-13H,2-7,11,14-15H2,1H3
InChIKey
ZSAYVPCIKVBDRI-UHFFFAOYSA-N
Compound name
benzyl decanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

119
Patents

262.19327 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.20055 167.0
[M+Na]+ 285.18249 171.0
[M-H]- 261.18599 169.1
[M+NH4]+ 280.22709 183.6
[M+K]+ 301.15643 168.0
[M+H-H2O]+ 245.19053 159.6
[M+HCOO]- 307.19147 188.5
[M+CH3COO]- 321.20712 198.8
[M+Na-2H]- 283.16794 169.5
[M]+ 262.19272 171.3
[M]- 262.19382 171.3
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