CID 71586998

Chloromethyl butanethiolsulfonate

Structural Information

Molecular Formula

C₅H₁₁ClO₂S₂

SMILES

CCCCS(=O)(=O)SCCl

InChI

InChI=1S/C5H11ClO2S2/c1-2-3-4-10(7,8)9-5-6/h2-5H2,1H3

InChIKey

QXLZSNUTPJQQHW-UHFFFAOYSA-N

Compound name

1-(chloromethylsulfanylsulfonyl)butane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 201.9889 Da
Monoisotopic Mass: 2.0
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]+	202.99618	137.7
[M+Na]+	224.97812	146.2
[M-H]-	200.98162	138.4
[M+NH4]+	220.02272	158.3
[M+K]+	240.95206	141.8
[M+H-H2O]+	184.98616	134.1
[M+HCOO]-	246.98710	145.3
[M+CH3COO]-	261.00275	179.5
[M+Na-2H]-	222.96357	139.3
[M]+	201.98835	143.5
[M]-	201.98945	143.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.