CID 3020280

85005-66-9

Structural Information

Molecular Formula

C₂₇H₃₆O₂

SMILES

CCCCCC1CCC(CC1)C2=CC=C(C=C2)C(=O)OC3=CC=C(C=C3)CCC

InChI

InChI=1S/C27H36O2/c1-3-5-6-8-22-9-13-23(14-10-22)24-15-17-25(18-16-24)27(28)29-26-19-11-21(7-4-2)12-20-26/h11-12,15-20,22-23H,3-10,13-14H2,1-2H3

InChIKey

VDXLRVQMTSSZRM-UHFFFAOYSA-N

Compound name

(4-propylphenyl) 4-(4-pentylcyclohexyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 392.27155 Da
Monoisotopic Mass: 9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	393.27883	202.1
[M+Na]+	415.26077	203.8
[M-H]-	391.26427	209.5
[M+NH4]+	410.30537	212.7
[M+K]+	431.23471	198.0
[M+H-H2O]+	375.26881	191.6
[M+HCOO]-	437.26975	218.5
[M+CH3COO]-	451.28540	224.5
[M+Na-2H]-	413.24622	199.0
[M]+	392.27100	201.0
[M]-	392.27210	201.0

Literature stripe

literature stripe

Patent stripe

patents stripe