CID 61052

3-phenylpropyl propanoate

Structural Information

Molecular Formula
C12H16O2
SMILES
CCC(=O)OCCCC1=CC=CC=C1
InChI
InChI=1S/C12H16O2/c1-2-12(13)14-10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
InChIKey
GTNCESCYZPMXCJ-UHFFFAOYSA-N
Compound name
3-phenylpropyl propanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

3966
Patents

192.11504 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.12232 143.6
[M+Na]+ 215.10426 149.8
[M-H]- 191.10776 146.8
[M+NH4]+ 210.14886 163.1
[M+K]+ 231.07820 148.2
[M+H-H2O]+ 175.11230 137.4
[M+HCOO]- 237.11324 166.9
[M+CH3COO]- 251.12889 183.7
[M+Na-2H]- 213.08971 149.0
[M]+ 192.11449 146.1
[M]- 192.11559 146.1
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