CID 94919

3-phenylpropyl cyclohexanepropionate

Structural Information

Molecular Formula
C18H26O2
SMILES
C1CCC(CC1)CCC(=O)OCCCC2=CC=CC=C2
InChI
InChI=1S/C18H26O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1,3-4,8-9,17H,2,5-7,10-15H2
InChIKey
VECOJECXTIMSPX-UHFFFAOYSA-N
Compound name
3-phenylpropyl 3-cyclohexylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.19327 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.200546 168.8
[M+Na]+ 297.182488 170.5
[M-H]- 273.185994 173.3
[M+NH4]+ 292.227093 184.0
[M+K]+ 313.156428 167.2
[M+H-H2O]+ 257.190530 160.5
[M+HCOO]- 319.191471 187.1
[M+CH3COO]- 333.207121 198.5
[M+Na-2H]- 295.167936 170.3
[M]+ 274.19272142 166.3
[M]- 274.19381858 166.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.