CID 346273

3-phenylpropyl benzoate

Structural Information

Molecular Formula
C16H16O2
SMILES
C1=CC=C(C=C1)CCCOC(=O)C2=CC=CC=C2
InChI
InChI=1S/C16H16O2/c17-16(15-11-5-2-6-12-15)18-13-7-10-14-8-3-1-4-9-14/h1-6,8-9,11-12H,7,10,13H2
InChIKey
ONPVMQLRVWKFFL-UHFFFAOYSA-N
Compound name
3-phenylpropyl benzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

142
Patents

240.11504 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.12232 155.4
[M+Na]+ 263.10426 161.1
[M-H]- 239.10776 161.5
[M+NH4]+ 258.14886 172.3
[M+K]+ 279.07820 157.7
[M+H-H2O]+ 223.11230 147.5
[M+HCOO]- 285.11324 178.7
[M+CH3COO]- 299.12889 191.5
[M+Na-2H]- 261.08971 161.1
[M]+ 240.11449 156.5
[M]- 240.11559 156.5
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