CID 143740

60706-63-0

Structural Information

Molecular Formula

C₁₀H₁₃ClO₂S

SMILES

CC1=CC(=C(C(=C1C)S(=O)(=O)Cl)C)C

InChI

InChI=1S/C10H13ClO2S/c1-6-5-7(2)9(4)10(8(6)3)14(11,12)13/h5H,1-4H3

InChIKey

ZCXRROBIIMQMHR-UHFFFAOYSA-N

Compound name

2,3,5,6-tetramethylbenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 212
Patents: 232.03249 Da
Monoisotopic Mass: 3.4
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]+	233.039766	143.2
[M+Na]+	255.021708	155.2
[M-H]-	231.025214	148.5
[M+NH4]+	250.066313	163.8
[M+K]+	270.995648	150.7
[M+H-H2O]+	215.029750	139.6
[M+HCOO]-	277.030691	156.8
[M+CH3COO]-	291.046341	189.4
[M+Na-2H]-	253.007156	145.4
[M]+	232.03194142	150.0
[M]-	232.03303858	150.0

Literature stripe

literature stripe

Patent stripe

patents stripe