CID 91700834

Dtxsid60880643

Structural Information

Molecular Formula

C₁₄H₂₆

SMILES

C[C@@H]1CCCC[C@H]1CC2CCCCC2

InChI

InChI=1S/C14H26/c1-12-7-5-6-10-14(12)11-13-8-3-2-4-9-13/h12-14H,2-11H2,1H3/t12-,14+/m1/s1

InChIKey

HJXAJTBTOWMAIA-OCCSQVGLSA-N

Compound name

cis-(1S,2R)-1-(cyclohexylmethyl)-2-methylcyclohexane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 27
Patents: 194.20345 Da
Monoisotopic Mass: 6.5
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]+	195.210726	149.7
[M+Na]+	217.192668	150.9
[M-H]-	193.196174	154.2
[M+NH4]+	212.237273	168.5
[M+K]+	233.166608	148.4
[M+H-H2O]+	177.200710	142.7
[M+HCOO]-	239.201651	165.3
[M+CH3COO]-	253.217301	185.4
[M+Na-2H]-	215.178116	150.9
[M]+	194.20290142	140.4
[M]-	194.20399858	140.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.