CID 2760653

88106-95-0

Structural Information

Molecular Formula

C₉H₁₁ClO₂S

SMILES

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

InChI

InChI=1S/C9H11ClO2S/c1-8-2-4-9(5-3-8)6-7-13(10,11)12/h2-5H,6-7H2,1H3

InChIKey

KHGAWSFTMGXQID-UHFFFAOYSA-N

Compound name

2-(4-methylphenyl)ethanesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 218.01683 Da
Monoisotopic Mass: 2.7
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]+	219.02411	141.9
[M+Na]+	241.00605	151.9
[M-H]-	217.00955	146.3
[M+NH4]+	236.05065	162.2
[M+K]+	256.97999	147.3
[M+H-H2O]+	201.01409	137.6
[M+HCOO]-	263.01503	155.9
[M+CH3COO]-	277.03068	182.8
[M+Na-2H]-	238.99150	146.3
[M]+	218.01628	147.2
[M]-	218.01738	147.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe