CID 85120

Allyl 3-phenylpropionate

Structural Information

Molecular Formula
C12H14O2
SMILES
C=CCOC(=O)CCC1=CC=CC=C1
InChI
InChI=1S/C12H14O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2-7H,1,8-10H2
InChIKey
XZZUAUYBSOXKLR-UHFFFAOYSA-N
Compound name
prop-2-enyl 3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

190.09938 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.10666 142.2
[M+Na]+ 213.08860 148.7
[M-H]- 189.09210 145.4
[M+NH4]+ 208.13320 161.6
[M+K]+ 229.06254 146.4
[M+H-H2O]+ 173.09664 136.0
[M+HCOO]- 235.09758 165.7
[M+CH3COO]- 249.11323 182.8
[M+Na-2H]- 211.07405 147.6
[M]+ 190.09883 144.0
[M]- 190.09993 144.0
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