CID 16727891

Chembl213847

Structural Information

Molecular Formula
C9H6N4OS
SMILES
C1=CC(=CN=C1)NC2=C(C(=O)NS2)C#N
InChI
InChI=1S/C9H6N4OS/c10-4-7-8(14)13-15-9(7)12-6-2-1-3-11-5-6/h1-3,5,12H,(H,13,14)
InChIKey
ICKUVISRLSNBKY-UHFFFAOYSA-N
Compound name
3-oxo-5-(pyridin-3-ylamino)-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

218.02623 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.03351 149.9
[M+Na]+ 241.01545 161.5
[M-H]- 217.01895 152.6
[M+NH4]+ 236.06005 165.2
[M+K]+ 256.98939 156.4
[M+H-H2O]+ 201.02349 135.6
[M+HCOO]- 263.02443 165.1
[M+CH3COO]- 277.04008 160.7
[M+Na-2H]- 239.00090 152.6
[M]+ 218.02568 144.8
[M]- 218.02678 144.8
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.