CID 166365

Butane, 3-methyl-1,1-bis(methylthio)-

Structural Information

Molecular Formula

C₇H₁₆S₂

SMILES

CC(C)CC(SC)SC

InChI

InChI=1S/C7H16S2/c1-6(2)5-7(8-3)9-4/h6-7H,5H2,1-4H3

InChIKey

JKSYPILEIRVFAL-UHFFFAOYSA-N

Compound name

3-methyl-1,1-bis(methylsulfanyl)butane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 50
Patents: 164.06934 Da
Monoisotopic Mass: 3.4
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]+	165.07662	133.3
[M+Na]+	187.05856	139.3
[M-H]-	163.06206	133.4
[M+NH4]+	182.10316	154.6
[M+K]+	203.03250	137.3
[M+H-H2O]+	147.06660	128.1
[M+HCOO]-	209.06754	143.0
[M+CH3COO]-	223.08319	180.9
[M+Na-2H]-	185.04401	131.5
[M]+	164.06879	136.3
[M]-	164.06989	136.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe