CID 21540716

3-methyl-3-(methylsulfanyl)but-1-yne

Structural Information

Molecular Formula

C₆H₁₀S

SMILES

CC(C)(C#C)SC

InChI

InChI=1S/C6H10S/c1-5-6(2,3)7-4/h1H,2-4H3

InChIKey

OMOHZWWWFOHLRM-UHFFFAOYSA-N

Compound name

3-methyl-3-methylsulfanylbut-1-yne

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 114.05032 Da
Monoisotopic Mass: 1.6
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]+	115.057596	126.3
[M+Na]+	137.039538	136.7
[M-H]-	113.043044	127.5
[M+NH4]+	132.084143	147.7
[M+K]+	153.013478	135.5
[M+H-H2O]+	97.047580	116.8
[M+HCOO]-	159.048521	138.4
[M+CH3COO]-	173.064171	179.3
[M+Na-2H]-	135.024986	129.8
[M]+	114.04977142	123.5
[M]-	114.05086858	123.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe