CID 21972079

92263-41-7

Structural Information

Molecular Formula

C₂₀H₃₈

SMILES

CCCCCC1CCC(CC1)C2CCC(CC2)CCC

InChI

InChI=1S/C20H38/c1-3-5-6-8-18-11-15-20(16-12-18)19-13-9-17(7-4-2)10-14-19/h17-20H,3-16H2,1-2H3

InChIKey

KDVKBFMGDZIYON-UHFFFAOYSA-N

Compound name

1-pentyl-4-(4-propylcyclohexyl)cyclohexane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 191
Patents: 278.29736 Da
Monoisotopic Mass: 9.5
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]+	279.30464	176.2
[M+Na]+	301.28658	175.8
[M-H]-	277.29008	179.8
[M+NH4]+	296.33118	191.9
[M+K]+	317.26052	171.8
[M+H-H2O]+	261.29462	168.2
[M+HCOO]-	323.29556	189.7
[M+CH3COO]-	337.31121	204.6
[M+Na-2H]-	299.27203	173.4
[M]+	278.29681	169.4
[M]-	278.29791	169.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe