CID 12400112

5-methylthiophene-2-sulfonyl chloride

Structural Information

Molecular Formula

C₅H₅ClO₂S₂

SMILES

CC1=CC=C(S1)S(=O)(=O)Cl

InChI

InChI=1S/C5H5ClO2S2/c1-4-2-3-5(9-4)10(6,7)8/h2-3H,1H3

InChIKey

QGGRRHYGHGJEKP-UHFFFAOYSA-N

Compound name

5-methylthiophene-2-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 306
Patents: 195.94196 Da
Monoisotopic Mass: 2.4
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]+	196.94924	136.7
[M+Na]+	218.93118	148.4
[M-H]-	194.93468	141.7
[M+NH4]+	213.97578	159.7
[M+K]+	234.90512	143.9
[M+H-H2O]+	178.93922	133.6
[M+HCOO]-	240.94016	147.0
[M+CH3COO]-	254.95581	176.0
[M+Na-2H]-	216.91663	138.2
[M]+	195.94141	141.9
[M]-	195.94251	141.9

Literature stripe

literature stripe

Patent stripe

patents stripe