CID 138991391

2309462-41-5

Structural Information

Molecular Formula
C5H6N2O2S
SMILES
C1C2(CN1S(=O)(=O)C2)C#N
InChI
InChI=1S/C5H6N2O2S/c6-1-5-2-7(3-5)10(8,9)4-5/h2-4H2
InChIKey
XLBDJQUCQHTQAT-UHFFFAOYSA-N
Compound name
2,2-dioxo-2lambda6-thia-1-azabicyclo[2.1.1]hexane-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

158.015 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.02228 135.4
[M+Na]+ 181.00422 147.3
[M-H]- 157.00772 137.0
[M+NH4]+ 176.04882 157.9
[M+K]+ 196.97816 146.0
[M+H-H2O]+ 141.01226 123.6
[M+HCOO]- 203.01320 147.0
[M+CH3COO]- 217.02885 147.9
[M+Na-2H]- 178.98967 143.2
[M]+ 158.01445 145.7
[M]- 158.01555 145.7
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

No patent data available for this compound.