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
3
Annotation Hits

0
References

5
Patents

262.19327 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.200546 167.0
[M+Na]+ 285.182488 171.0
[M-H]- 261.185994 169.1
[M+NH4]+ 280.227093 183.6
[M+K]+ 301.156428 168.0
[M+H-H2O]+ 245.190530 159.6
[M+HCOO]- 307.191471 188.5
[M+CH3COO]- 321.207121 198.8
[M+Na-2H]- 283.167936 169.5
[M]+ 262.19272142 171.3
[M]- 262.19381858 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