CID 81739

3-phenylbut-3-enyl acetate

Structural Information

Molecular Formula
C12H14O2
SMILES
CC(=O)OCCC(=C)C1=CC=CC=C1
InChI
InChI=1S/C12H14O2/c1-10(8-9-14-11(2)13)12-6-4-3-5-7-12/h3-7H,1,8-9H2,2H3
InChIKey
RIKRCGVPSVKZJW-UHFFFAOYSA-N
Compound name
3-phenylbut-3-enyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

7
Patents

190.09938 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.10666 143.0
[M+Na]+ 213.08860 154.9
[M+NH4]+ 208.13320 150.9
[M+K]+ 229.06254 148.5
[M-H]- 189.09210 144.4
[M+Na-2H]- 211.07405 149.2
[M]+ 190.09883 144.9
[M]- 190.09993 144.9
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