CID 109639

3-phenylpropyl octanoate

Structural Information

Molecular Formula
C17H26O2
SMILES
CCCCCCCC(=O)OCCCC1=CC=CC=C1
InChI
InChI=1S/C17H26O2/c1-2-3-4-5-9-14-17(18)19-15-10-13-16-11-7-6-8-12-16/h6-8,11-12H,2-5,9-10,13-15H2,1H3
InChIKey
OZLRQNRZFQXBQQ-UHFFFAOYSA-N
Compound name
3-phenylpropyl octanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

262.19327 Da
Monoisotopic Mass

5.4
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

No literature data available for this compound.

Patent stripe

patents stripe