CID 3637404

4-toluenesulfonylacetyl chloride

Structural Information

Molecular Formula

C₉H₉ClO₃S

SMILES

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

InChI

InChI=1S/C9H9ClO3S/c1-7-2-4-8(5-3-7)14(12,13)6-9(10)11/h2-5H,6H2,1H3

InChIKey

IQVRJNLTAJEDMN-UHFFFAOYSA-N

Compound name

2-(4-methylphenyl)sulfonylacetyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 231.9961 Da
Monoisotopic Mass: 2.1
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]+	233.00338	147.4
[M+Na]+	254.98532	159.8
[M+NH4]+	250.02992	155.2
[M+K]+	270.95926	152.3
[M-H]-	230.98882	147.9
[M+Na-2H]-	252.97077	152.8
[M]+	231.99555	150.0
[M]-	231.99665	150.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe