CID 296719

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

Structural Information

Molecular Formula
C4H5NO2S
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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.01138 117.7
[M+Na]+ 153.99332 127.2
[M-H]- 129.99682 122.6
[M+NH4]+ 149.03792 134.0
[M+K]+ 169.96726 130.0
[M+H-H2O]+ 114.00136 103.2
[M+HCOO]- 176.00230 132.8
[M+CH3COO]- 190.01795 184.1
[M+Na-2H]- 151.97877 122.9
[M]+ 131.00355 122.5
[M]- 131.00465 122.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe