CID 14177444

3c3bch

Structural Information

Molecular Formula

C₁₉H₃₃N

SMILES

CCCC1CCC(CC1)C2CCC(CC2)(CCC)C#N

InChI

InChI=1S/C19H33N/c1-3-5-16-6-8-17(9-7-16)18-10-13-19(15-20,12-4-2)14-11-18/h16-18H,3-14H2,1-2H3

InChIKey

GPWLCOKHVVAELA-UHFFFAOYSA-N

Compound name

1-propyl-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 275.2613 Da
Monoisotopic Mass: 7.1
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]+	276.26858	167.5
[M+Na]+	298.25052	172.6
[M-H]-	274.25402	171.7
[M+NH4]+	293.29512	183.9
[M+K]+	314.22446	165.8
[M+H-H2O]+	258.25856	154.7
[M+HCOO]-	320.25950	179.3
[M+CH3COO]-	334.27515	212.3
[M+Na-2H]-	296.23597	167.3
[M]+	275.26075	156.8
[M]-	275.26185	156.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe