CID 520360

3-phenylpropionic acid, 2-phenylethyl ester

Structural Information

Molecular Formula
C17H18O2
SMILES
C1=CC=C(C=C1)CCC(=O)OCCC2=CC=CC=C2
InChI
InChI=1S/C17H18O2/c18-17(12-11-15-7-3-1-4-8-15)19-14-13-16-9-5-2-6-10-16/h1-10H,11-14H2
InChIKey
QQNDZUIFXZRWFO-UHFFFAOYSA-N
Compound name
2-phenylethyl 3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

30
Patents

254.13068 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.137956 160.1
[M+Na]+ 277.119898 165.3
[M-H]- 253.123404 165.9
[M+NH4]+ 272.164503 176.4
[M+K]+ 293.093838 161.7
[M+H-H2O]+ 237.127940 152.0
[M+HCOO]- 299.128881 183.1
[M+CH3COO]- 313.144531 194.5
[M+Na-2H]- 275.105346 165.2
[M]+ 254.13013142 161.5
[M]- 254.13122858 161.5
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