CID 16637217

893725-07-0

Structural Information

Molecular Formula

C₅H₅NO₂S₂

SMILES

C1C(C=CS1(=O)=O)N=C=S

InChI

InChI=1S/C5H5NO2S2/c7-10(8)2-1-5(3-10)6-4-9/h1-2,5H,3H2

InChIKey

FDGVAEUKGZDPCQ-UHFFFAOYSA-N

Compound name

3-isothiocyanato-2,3-dihydrothiophene 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 174.97617 Da
Monoisotopic Mass: 1.2
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]+	175.98345	136.3
[M+Na]+	197.96539	145.5
[M+NH4]+	193.00999	146.1
[M+K]+	213.93933	136.1
[M-H]-	173.96889	137.7
[M+Na-2H]-	195.95084	141.3
[M]+	174.97562	138.8
[M]-	174.97672	138.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.