CID 254019

42925-42-8

Structural Information

Molecular Formula

C₄H₅ClO₂S

SMILES

C1C(C=CS1(=O)=O)Cl

InChI

InChI=1S/C4H5ClO2S/c5-4-1-2-8(6,7)3-4/h1-2,4H,3H2

InChIKey

MSWJZKFRTYHAJD-UHFFFAOYSA-N

Compound name

3-chloro-2,3-dihydrothiophene 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 151.96988 Da
Monoisotopic Mass: 0.2
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]+	152.97716	122.8
[M+Na]+	174.95910	134.4
[M-H]-	150.96260	127.7
[M+NH4]+	170.00370	149.3
[M+K]+	190.93304	131.4
[M+H-H2O]+	134.96714	120.5
[M+HCOO]-	196.96808	139.2
[M+CH3COO]-	210.98373	167.6
[M+Na-2H]-	172.94455	127.2
[M]+	151.96933	126.4
[M]-	151.97043	126.4

Literature stripe

literature stripe

Patent stripe

patents stripe