CID 61997

Phenethyl senecioate

Structural Information

Molecular Formula
C13H16O2
SMILES
CC(=CC(=O)OCCC1=CC=CC=C1)C
InChI
InChI=1S/C13H16O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3
InChIKey
QTCRFFUEUAXZNW-UHFFFAOYSA-N
Compound name
2-phenylethyl 3-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

77
Patents

204.11504 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.12232 147.2
[M+Na]+ 227.10426 153.2
[M-H]- 203.10776 150.4
[M+NH4]+ 222.14886 166.2
[M+K]+ 243.07820 151.1
[M+H-H2O]+ 187.11230 141.0
[M+HCOO]- 249.11324 169.4
[M+CH3COO]- 263.12889 186.0
[M+Na-2H]- 225.08971 150.8
[M]+ 204.11449 148.7
[M]- 204.11559 148.7
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