CID 165654705

1,1-dioxo-2h-1lambda6-thiete-3-carbonitrile

Structural Information

Molecular Formula
C4H3NO2S
SMILES
C1C(=CS1(=O)=O)C#N
InChI
InChI=1S/C4H3NO2S/c5-1-4-2-8(6,7)3-4/h2H,3H2
InChIKey
IXIQDBHAOYALOF-UHFFFAOYSA-N
Compound name
1,1-dioxo-2H-thiete-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

128.98845 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.995726 117.6
[M+Na]+ 151.977668 128.0
[M-H]- 127.981174 122.8
[M+NH4]+ 147.022273 134.0
[M+K]+ 167.951608 130.6
[M+H-H2O]+ 111.985710 102.9
[M+HCOO]- 173.986651 133.9
[M+CH3COO]- 188.002301 183.8
[M+Na-2H]- 149.963116 123.5
[M]+ 128.98790142 123.6
[M]- 128.98899858 123.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.