CID 99234

P-chlorobenzyl vinyl sulfone

Structural Information

Molecular Formula

C₉H₉ClO₂S

SMILES

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

InChI

InChI=1S/C9H9ClO2S/c1-2-13(11,12)7-8-3-5-9(10)6-4-8/h2-6H,1,7H2

InChIKey

VUMVSMQMVORMBG-UHFFFAOYSA-N

Compound name

1-chloro-4-(ethenylsulfonylmethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 216.00117 Da
Monoisotopic Mass: 2.2
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]+	217.00845	141.0
[M+Na]+	238.99039	151.3
[M-H]-	214.99389	145.4
[M+NH4]+	234.03499	161.3
[M+K]+	254.96433	146.1
[M+H-H2O]+	198.99843	136.8
[M+HCOO]-	260.99937	155.2
[M+CH3COO]-	275.01502	181.9
[M+Na-2H]-	236.97584	145.4
[M]+	216.00062	145.6
[M]-	216.00172	145.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe