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

literature stripe

Patent stripe

patents stripe