CID 5355254

Cinnamyl butyrate

Structural Information

Molecular Formula
C13H16O2
SMILES
CCCC(=O)OC/C=C/C1=CC=CC=C1
InChI
InChI=1S/C13H16O2/c1-2-7-13(14)15-11-6-10-12-8-4-3-5-9-12/h3-6,8-10H,2,7,11H2,1H3/b10-6+
InChIKey
YZYPQKZWNXANRB-UXBLZVDNSA-N
Compound name
[(E)-3-phenylprop-2-enyl] butanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

7
References

605
Patents

204.11504 Da
Monoisotopic Mass

3.1
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

literature stripe

Patent stripe

patents stripe