CID 55279701

3-(methylsulfanyl)propane-1-sulfonyl chloride

Structural Information

Molecular Formula

C₄H₉ClO₂S₂

SMILES

CSCCCS(=O)(=O)Cl

InChI

InChI=1S/C4H9ClO2S2/c1-8-3-2-4-9(5,6)7/h2-4H2,1H3

InChIKey

IXRHAYAJTSBQJY-UHFFFAOYSA-N

Compound name

3-methylsulfanylpropane-1-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 187.97325 Da
Monoisotopic Mass: 1.4
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]+	188.98053	133.4
[M+Na]+	210.96247	142.3
[M-H]-	186.96597	134.3
[M+NH4]+	206.00707	154.5
[M+K]+	226.93641	138.1
[M+H-H2O]+	170.97051	130.0
[M+HCOO]-	232.97145	141.3
[M+CH3COO]-	246.98710	176.5
[M+Na-2H]-	208.94792	135.5
[M]+	187.97270	138.9
[M]-	187.97380	138.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe