CID 79546

3-phenylpropyl valerate

Structural Information

Molecular Formula
C14H20O2
SMILES
CCCCC(=O)OCCCC1=CC=CC=C1
InChI
InChI=1S/C14H20O2/c1-2-3-11-14(15)16-12-7-10-13-8-5-4-6-9-13/h4-6,8-9H,2-3,7,10-12H2,1H3
InChIKey
OKFJJLRWQHMYCM-UHFFFAOYSA-N
Compound name
3-phenylpropyl pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

220.14633 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.15361 152.8
[M+Na]+ 243.13555 164.6
[M+NH4]+ 238.18015 160.7
[M+K]+ 259.10949 157.0
[M-H]- 219.13905 154.6
[M+Na-2H]- 241.12100 158.9
[M]+ 220.14578 154.9
[M]- 220.14688 154.9
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