CID 3009847

66304-01-6

Structural Information

Molecular Formula

C₇H₄O₃S₂

SMILES

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

InChI

InChI=1S/C7H4O3S2/c8-7-5-3-1-2-4-6(5)12(9,10)11-7/h1-4H

InChIKey

JUDOLRSMWHVKGX-UHFFFAOYSA-N

Compound name

1,1-dioxo-1lambda6,2-benzodithiol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 10622
Patents: 199.96019 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]+	200.96747	135.0
[M+Na]+	222.94941	147.3
[M-H]-	198.95291	140.5
[M+NH4]+	217.99401	160.0
[M+K]+	238.92335	143.4
[M+H-H2O]+	182.95745	131.9
[M+HCOO]-	244.95839	149.8
[M+CH3COO]-	258.97404	177.4
[M+Na-2H]-	220.93486	139.4
[M]+	199.95964	139.5
[M]-	199.96074	139.5

Literature stripe

literature stripe

Patent stripe

patents stripe