CID 81739

3-phenyl-3-buten-1-yl 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
3
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 142.3
[M+Na]+ 213.08860 148.6
[M-H]- 189.09210 145.6
[M+NH4]+ 208.13320 161.7
[M+K]+ 229.06254 146.7
[M+H-H2O]+ 173.09664 136.3
[M+HCOO]- 235.09758 164.8
[M+CH3COO]- 249.11323 183.7
[M+Na-2H]- 211.07405 146.5
[M]+ 190.09883 143.5
[M]- 190.09993 143.5
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