CID 108879

3-phenylpropyl 3-phenylpropanoate

Structural Information

Molecular Formula
C18H20O2
SMILES
C1=CC=C(C=C1)CCCOC(=O)CCC2=CC=CC=C2
InChI
InChI=1S/C18H20O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-6,8-11H,7,12-15H2
InChIKey
KLDUFQGXXVNTDL-UHFFFAOYSA-N
Compound name
3-phenylpropyl 3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

44
Patents

268.14633 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.15361 164.7
[M+Na]+ 291.13555 169.6
[M-H]- 267.13905 170.4
[M+NH4]+ 286.18015 180.5
[M+K]+ 307.10949 165.6
[M+H-H2O]+ 251.14359 156.4
[M+HCOO]- 313.14453 187.4
[M+CH3COO]- 327.16018 197.4
[M+Na-2H]- 289.12100 169.3
[M]+ 268.14578 166.5
[M]- 268.14688 166.5
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