CID 23469544

1-ethenyl-3-methanesulfonylbenzene

Structural Information

Molecular Formula

C₉H₁₀O₂S

SMILES

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

InChI

InChI=1S/C9H10O2S/c1-3-8-5-4-6-9(7-8)12(2,10)11/h3-7H,1H2,2H3

InChIKey

YGIMSYWJPSXYAQ-UHFFFAOYSA-N

Compound name

1-ethenyl-3-methylsulfonylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 182.04015 Da
Monoisotopic Mass: 1.4
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]+	183.04743	134.8
[M+Na]+	205.02937	144.5
[M-H]-	181.03287	139.3
[M+NH4]+	200.07397	155.6
[M+K]+	221.00331	141.1
[M+H-H2O]+	165.03741	129.8
[M+HCOO]-	227.03835	153.6
[M+CH3COO]-	241.05400	178.1
[M+Na-2H]-	203.01482	139.6
[M]+	182.03960	137.6
[M]-	182.04070	137.6

Literature stripe

literature stripe

Patent stripe

patents stripe