CID 5367706

Cis-3-hexenyl benzoate

Structural Information

Molecular Formula
C13H16O2
SMILES
CC/C=C\CCOC(=O)C1=CC=CC=C1
InChI
InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3/b4-3-
InChIKey
BCOXBEHFBZOJJZ-ARJAWSKDSA-N
Compound name
[(Z)-hex-3-enyl] benzoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

6
References

1059
Patents

204.11504 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.12232 147.7
[M+Na]+ 227.10426 159.8
[M+NH4]+ 222.14886 155.5
[M+K]+ 243.07820 152.3
[M-H]- 203.10776 149.3
[M+Na-2H]- 225.08971 153.9
[M]+ 204.11449 149.7
[M]- 204.11559 149.7
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