CID 16727894

3-oxo-5-(tetrahydrofuran-2-ylmethylamino)isothiazole-4-carbonitrile

Structural Information

Molecular Formula
C9H11N3O2S
SMILES
C1CC(OC1)CNC2=C(C(=O)NS2)C#N
InChI
InChI=1S/C9H11N3O2S/c10-4-7-8(13)12-15-9(7)11-5-6-2-1-3-14-6/h6,11H,1-3,5H2,(H,12,13)
InChIKey
FQSUUHZPFKOTFE-UHFFFAOYSA-N
Compound name
3-oxo-5-(oxolan-2-ylmethylamino)-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.0572 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.06448 150.9
[M+Na]+ 248.04642 161.0
[M-H]- 224.04992 155.2
[M+NH4]+ 243.09102 167.7
[M+K]+ 264.02036 158.0
[M+H-H2O]+ 208.05446 137.9
[M+HCOO]- 270.05540 165.1
[M+CH3COO]- 284.07105 195.5
[M+Na-2H]- 246.03187 151.1
[M]+ 225.05665 145.8
[M]- 225.05775 145.8
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.