CID 296719

1,1-dioxo-1lambda6-thietane-3-carbonitrile

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C4H5NO2S/c5-1-4-2-8(6,7)3-4/h4H,2-3H2

InChIKey

UBDCSXBHYRAJLA-UHFFFAOYSA-N

Compound name

1,1-dioxothietane-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 131.0041 Da
Monoisotopic Mass: -0.9
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]+	132.011376	117.7
[M+Na]+	153.993318	127.2
[M-H]-	129.996824	122.6
[M+NH4]+	149.037923	134.0
[M+K]+	169.967258	130.0
[M+H-H2O]+	114.001360	103.2
[M+HCOO]-	176.002301	132.8
[M+CH3COO]-	190.017951	184.1
[M+Na-2H]-	151.978766	122.9
[M]+	131.00355142	122.5
[M]-	131.00464858	122.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe