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
2
Annotation Hits

0
References

19
Patents

220.14633 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.153606 153.0
[M+Na]+ 243.135548 158.4
[M-H]- 219.139054 155.8
[M+NH4]+ 238.180153 171.4
[M+K]+ 259.109488 156.1
[M+H-H2O]+ 203.143590 146.3
[M+HCOO]- 265.144531 175.6
[M+CH3COO]- 279.160181 189.8
[M+Na-2H]- 241.120996 157.3
[M]+ 220.14578142 156.2
[M]- 220.14687858 156.2
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