CID 16727926

5-[(2,6-dichloropyrimidin-4-yl)amino]-3-oxo-isothiazole-4-carbonitrile

Structural Information

Molecular Formula
C8H3Cl2N5OS
SMILES
C1=C(N=C(N=C1Cl)Cl)NC2=C(C(=O)NS2)C#N
InChI
InChI=1S/C8H3Cl2N5OS/c9-4-1-5(14-8(10)12-4)13-7-3(2-11)6(16)15-17-7/h1H,(H,15,16)(H,12,13,14)
InChIKey
SJJHLFORTBTPDL-UHFFFAOYSA-N
Compound name
5-[(2,6-dichloropyrimidin-4-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

286.94354 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.95082 160.9
[M+Na]+ 309.93276 174.6
[M-H]- 285.93626 162.2
[M+NH4]+ 304.97736 173.9
[M+K]+ 325.90670 167.8
[M+H-H2O]+ 269.94080 147.4
[M+HCOO]- 331.94174 166.1
[M+CH3COO]- 345.95739 170.6
[M+Na-2H]- 307.91821 161.4
[M]+ 286.94299 158.8
[M]- 286.94409 158.8
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

patents stripe