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]+ 144.011376 130.2
[M+Na]+ 165.993318 143.2
[M-H]- 141.996824 135.3
[M+NH4]+ 161.037923 153.9
[M+K]+ 181.967258 140.4
[M+H-H2O]+ 126.001360 120.0
[M+HCOO]- 188.002301 147.5
[M+CH3COO]- 202.017951 181.5
[M+Na-2H]- 163.978766 134.3
[M]+ 143.00355142 127.6
[M]- 143.00464858 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.