CID 14737889

122131-77-5

Structural Information

Molecular Formula
C5H5NO2S
SMILES
C1C=C(CS1(=O)=O)C#N
InChI
InChI=1S/C5H5NO2S/c6-3-5-1-2-9(7,8)4-5/h1H,2,4H2
InChIKey
SNWCSTMLXJTGPT-UHFFFAOYSA-N
Compound name
1,1-dioxo-2,5-dihydrothiophene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

143.0041 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.01138 130.2
[M+Na]+ 165.99332 143.2
[M-H]- 141.99682 135.3
[M+NH4]+ 161.03792 153.9
[M+K]+ 181.96726 140.4
[M+H-H2O]+ 126.00136 120.0
[M+HCOO]- 188.00230 147.5
[M+CH3COO]- 202.01795 181.5
[M+Na-2H]- 163.97877 134.3
[M]+ 143.00355 127.6
[M]- 143.00465 127.6
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.