CID 44151949

Di-tert-hexyl sulphide

Structural Information

Molecular Formula

C₁₂H₂₆S

SMILES

CCCC(C)(C)SC(C)(C)CCC

InChI

InChI=1S/C12H26S/c1-7-9-11(3,4)13-12(5,6)10-8-2/h7-10H2,1-6H3

InChIKey

IEEFWTULOQFBBV-UHFFFAOYSA-N

Compound name

2-methyl-2-(2-methylpentan-2-ylsulfanyl)pentane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 202.17552 Da
Monoisotopic Mass: 4.6
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]+	203.182796	151.2
[M+Na]+	225.164738	156.8
[M-H]-	201.168244	151.2
[M+NH4]+	220.209343	171.5
[M+K]+	241.138678	154.9
[M+H-H2O]+	185.172780	146.6
[M+HCOO]-	247.173721	164.6
[M+CH3COO]-	261.189371	190.2
[M+Na-2H]-	223.150186	153.0
[M]+	202.17497142	155.9
[M]-	202.17606858	155.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe