CID 15158650

128852-17-5

Structural Information

Molecular Formula

C₈H₉ClO₂S₂

SMILES

C1CCC2=C(C1)C=C(S2)S(=O)(=O)Cl

InChI

InChI=1S/C8H9ClO2S2/c9-13(10,11)8-5-6-3-1-2-4-7(6)12-8/h5H,1-4H2

InChIKey

UUBSHLWNADKCBU-UHFFFAOYSA-N

Compound name

4,5,6,7-tetrahydro-1-benzothiophene-2-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 235.97325 Da
Monoisotopic Mass: 3.2
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]+	236.98053	148.0
[M+Na]+	258.96247	158.0
[M-H]-	234.96597	152.7
[M+NH4]+	254.00707	170.4
[M+K]+	274.93641	153.1
[M+H-H2O]+	218.97051	145.2
[M+HCOO]-	280.97145	154.8
[M+CH3COO]-	294.98710	182.8
[M+Na-2H]-	256.94792	150.1
[M]+	235.97270	151.1
[M]-	235.97380	151.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe