CID 16727923

5-[(2-chloro-4-pyridyl)amino]-3-oxo-isothiazole-4-carbonitrile

Structural Information

Molecular Formula
C9H5ClN4OS
SMILES
C1=CN=C(C=C1NC2=C(C(=O)NS2)C#N)Cl
InChI
InChI=1S/C9H5ClN4OS/c10-7-3-5(1-2-12-7)13-9-6(4-11)8(15)14-16-9/h1-3H,(H,12,13)(H,14,15)
InChIKey
UNDINBUPQBUHLF-UHFFFAOYSA-N
Compound name
5-[(2-chloropyridin-4-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.98726 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.99454 157.0
[M+Na]+ 274.97648 169.9
[M-H]- 250.97998 159.9
[M+NH4]+ 270.02108 172.1
[M+K]+ 290.95042 163.4
[M+H-H2O]+ 234.98452 143.5
[M+HCOO]- 296.98546 167.9
[M+CH3COO]- 311.00111 167.6
[M+Na-2H]- 272.96193 158.5
[M]+ 251.98671 153.9
[M]- 251.98781 153.9
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.