CID 11138731

4-(methylsulfanyl)benzene-1-sulfonyl chloride

Structural Information

Molecular Formula

C₇H₇ClO₂S₂

SMILES

CSC1=CC=C(C=C1)S(=O)(=O)Cl

InChI

InChI=1S/C7H7ClO2S2/c1-11-6-2-4-7(5-3-6)12(8,9)10/h2-5H,1H3

InChIKey

ZCCHKGQZUSPUGJ-UHFFFAOYSA-N

Compound name

4-methylsulfanylbenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 98
Patents: 221.9576 Da
Monoisotopic Mass: 2.5
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]+	222.96488	139.9
[M+Na]+	244.94682	150.3
[M-H]-	220.95032	144.4
[M+NH4]+	239.99142	160.0
[M+K]+	260.92076	144.9
[M+H-H2O]+	204.95486	135.9
[M+HCOO]-	266.95580	148.9
[M+CH3COO]-	280.97145	181.7
[M+Na-2H]-	242.93227	143.0
[M]+	221.95705	144.9
[M]-	221.95815	144.9

Literature stripe

literature stripe

Patent stripe

patents stripe