CID 5320530

3-phenylpropyl cinnamate

Structural Information

Molecular Formula
C18H18O2
SMILES
C1=CC=C(C=C1)CCCOC(=O)/C=C/C2=CC=CC=C2
InChI
InChI=1S/C18H18O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-6,8-11,13-14H,7,12,15H2/b14-13+
InChIKey
LYRAHIUDQRJGGZ-BUHFOSPRSA-N
Compound name
3-phenylpropyl (E)-3-phenylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

2
References

168
Patents

266.13068 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.137956 163.7
[M+Na]+ 289.119898 168.9
[M-H]- 265.123404 169.4
[M+NH4]+ 284.164503 179.6
[M+K]+ 305.093838 164.4
[M+H-H2O]+ 249.127940 155.5
[M+HCOO]- 311.128881 186.6
[M+CH3COO]- 325.144531 196.0
[M+Na-2H]- 287.105346 168.3
[M]+ 266.13013142 164.7
[M]- 266.13122858 164.7
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