CID 2794771

90273-30-6

Structural Information

Molecular Formula

C₉H₇ClO₂S₂

SMILES

CC1=CC2=C(C=C1)SC(=C2)S(=O)(=O)Cl

InChI

InChI=1S/C9H7ClO2S2/c1-6-2-3-8-7(4-6)5-9(13-8)14(10,11)12/h2-5H,1H3

InChIKey

YGGJYXHTCDQVDB-UHFFFAOYSA-N

Compound name

5-methyl-1-benzothiophene-2-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 58
Patents: 245.9576 Da
Monoisotopic Mass: 3.7
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]+	246.96488	151.0
[M+Na]+	268.94682	164.6
[M+NH4]+	263.99142	160.9
[M+K]+	284.92076	155.4
[M-H]-	244.95032	153.1
[M+Na-2H]-	266.93227	156.4
[M]+	245.95705	155.0
[M]-	245.95815	155.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe