CID 5466364

3h-1,2-benzodithiol-3-one 1-oxide

Structural Information

Molecular Formula

C₇H₄O₂S₂

SMILES

C1=CC=C2C(=C1)C(=O)SS2=O

InChI

InChI=1S/C7H4O2S2/c8-7-5-3-1-2-4-6(5)11(9)10-7/h1-4H

InChIKey

RFKVIOFDUHRMTD-UHFFFAOYSA-N

Compound name

1-oxo-1lambda4,2-benzodithiol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 183.96527 Da
Monoisotopic Mass: 1.1
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]+	184.97255	132.1
[M+Na]+	206.95449	143.7
[M-H]-	182.95799	137.5
[M+NH4]+	201.99909	156.0
[M+K]+	222.92843	139.8
[M+H-H2O]+	166.96253	128.4
[M+HCOO]-	228.96347	146.7
[M+CH3COO]-	242.97912	146.8
[M+Na-2H]-	204.93994	134.6
[M]+	183.96472	135.4
[M]-	183.96582	135.4

Literature stripe

literature stripe

Patent stripe

patents stripe