CID 13046

2-mesitylenesulfonyl chloride

Structural Information

Molecular Formula

C₉H₁₁ClO₂S

SMILES

CC1=CC(=C(C(=C1)C)S(=O)(=O)Cl)C

InChI

InChI=1S/C9H11ClO2S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4-5H,1-3H3

InChIKey

PVJZBZSCGJAWNG-UHFFFAOYSA-N

Compound name

2,4,6-trimethylbenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 4295
Patents: 218.01683 Da
Monoisotopic Mass: 3.0
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]+	219.024106	139.8
[M+Na]+	241.006048	151.5
[M-H]-	217.009554	145.0
[M+NH4]+	236.050653	160.7
[M+K]+	256.979988	147.1
[M+H-H2O]+	201.014090	136.1
[M+HCOO]-	263.015031	153.8
[M+CH3COO]-	277.030681	185.2
[M+Na-2H]-	238.991496	143.1
[M]+	218.01628142	145.9
[M]-	218.01737858	145.9

Literature stripe

literature stripe

Patent stripe

patents stripe