CID 67148

3-phenylpropyl phenylacetate

Structural Information

Molecular Formula
C17H18O2
SMILES
C1=CC=C(C=C1)CCCOC(=O)CC2=CC=CC=C2
InChI
InChI=1S/C17H18O2/c18-17(14-16-10-5-2-6-11-16)19-13-7-12-15-8-3-1-4-9-15/h1-6,8-11H,7,12-14H2
InChIKey
KBXZBPLAQDTVAW-UHFFFAOYSA-N
Compound name
3-phenylpropyl 2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

254.13068 Da
Monoisotopic Mass

4.2
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