CID 2772221

85109-44-0

Structural Information

Molecular Formula

C₅H₇NO₂S₂

SMILES

C1CS(=O)(=O)CC1N=C=S

InChI

InChI=1S/C5H7NO2S2/c7-10(8)2-1-5(3-10)6-4-9/h5H,1-3H2

InChIKey

PSOFIRZPDGOPJE-UHFFFAOYSA-N

Compound name

3-isothiocyanatothiolane 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 176.99182 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]+	177.99910	137.5
[M+Na]+	199.98104	145.8
[M+NH4]+	195.02564	147.2
[M+K]+	215.95498	136.5
[M-H]-	175.98454	138.6
[M+Na-2H]-	197.96649	141.7
[M]+	176.99127	139.7
[M]-	176.99237	139.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe