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]+ 129.99573 117.6
[M+Na]+ 151.97767 128.0
[M-H]- 127.98117 122.8
[M+NH4]+ 147.02227 134.0
[M+K]+ 167.95161 130.6
[M+H-H2O]+ 111.98571 102.9
[M+HCOO]- 173.98665 133.9
[M+CH3COO]- 188.00230 183.8
[M+Na-2H]- 149.96312 123.5
[M]+ 128.98790 123.6
[M]- 128.98900 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.