CID 521269

5000-48-6

Structural Information

Molecular Formula

C₉H₉ClO₃S

SMILES

CC(=O)CS(=O)(=O)C1=CC=C(C=C1)Cl

InChI

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

InChIKey

BRDBHPZILGTBFY-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)sulfonylpropan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 46
Patents: 231.9961 Da
Monoisotopic Mass: 1.5
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]+	233.00338	143.5
[M+Na]+	254.98532	153.3
[M-H]-	230.98882	148.0
[M+NH4]+	250.02992	162.9
[M+K]+	270.95926	149.1
[M+H-H2O]+	214.99336	139.3
[M+HCOO]-	276.99430	156.9
[M+CH3COO]-	291.00995	184.8
[M+Na-2H]-	252.97077	147.1
[M]+	231.99555	149.0
[M]-	231.99665	149.0

Literature stripe

literature stripe

Patent stripe

patents stripe