CID 16727913

Chembl209675

Structural Information

Molecular Formula
C10H9N3OS2
SMILES
C1=CSC(=C1)CCNC2=C(C(=O)NS2)C#N
InChI
InChI=1S/C10H9N3OS2/c11-6-8-9(14)13-16-10(8)12-4-3-7-2-1-5-15-7/h1-2,5,12H,3-4H2,(H,13,14)
InChIKey
BDESLPBTUPNMSS-UHFFFAOYSA-N
Compound name
3-oxo-5-(2-thiophen-2-ylethylamino)-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

251.0187 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.02598 163.6
[M+Na]+ 274.00792 176.8
[M-H]- 250.01142 168.7
[M+NH4]+ 269.05252 181.4
[M+K]+ 289.98186 171.1
[M+H-H2O]+ 234.01596 150.9
[M+HCOO]- 296.01690 176.6
[M+CH3COO]- 310.03255 174.7
[M+Na-2H]- 271.99337 162.6
[M]+ 251.01815 161.9
[M]- 251.01925 161.9
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.