CID 5356248

2-butenoic acid, 3-phenylpropyl ester

Structural Information

Molecular Formula
C13H16O2
SMILES
C/C=C/C(=O)OCCCC1=CC=CC=C1
InChI
InChI=1S/C13H16O2/c1-2-7-13(14)15-11-6-10-12-8-4-3-5-9-12/h2-5,7-9H,6,10-11H2,1H3/b7-2+
InChIKey
OSJGHGHIAYUYSS-FARCUNLSSA-N
Compound name
3-phenylpropyl (E)-but-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

204.11504 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.12232 147.1
[M+Na]+ 227.10426 153.2
[M-H]- 203.10776 150.1
[M+NH4]+ 222.14886 166.1
[M+K]+ 243.07820 150.7
[M+H-H2O]+ 187.11230 140.7
[M+HCOO]- 249.11324 170.2
[M+CH3COO]- 263.12889 185.2
[M+Na-2H]- 225.08971 151.9
[M]+ 204.11449 149.1
[M]- 204.11559 149.1
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

No patent data available for this compound.