CID 199211

3-chloro-tetrahydro-thiophene 1,1-dioxide

Structural Information

Molecular Formula

C₄H₇ClO₂S

SMILES

C1CS(=O)(=O)CC1Cl

InChI

InChI=1S/C4H7ClO2S/c5-4-1-2-8(6,7)3-4/h4H,1-3H2

InChIKey

SEZJAAIKYHZWCH-UHFFFAOYSA-N

Compound name

3-chlorothiolane 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 11
Patents: 153.98553 Da
Monoisotopic Mass: 0.4
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]+	154.99281	124.8
[M+Na]+	176.97475	135.3
[M-H]-	152.97825	129.3
[M+NH4]+	172.01935	151.2
[M+K]+	192.94869	132.6
[M+H-H2O]+	136.98279	122.5
[M+HCOO]-	198.98373	139.7
[M+CH3COO]-	212.99938	168.0
[M+Na-2H]-	174.96020	128.2
[M]+	153.98498	126.9
[M]-	153.98608	126.9

Literature stripe

literature stripe

Patent stripe

patents stripe