CID 512969

5-(2,4-dichlorophenyl)-3-(methylthio)isothiazole-4-carbonitrile

Structural Information

Molecular Formula
C11H6Cl2N2S2
SMILES
CSC1=NSC(=C1C#N)C2=C(C=C(C=C2)Cl)Cl
InChI
InChI=1S/C11H6Cl2N2S2/c1-16-11-8(5-14)10(17-15-11)7-3-2-6(12)4-9(7)13/h2-4H,1H3
InChIKey
XPXRRLYUARCWFP-UHFFFAOYSA-N
Compound name
5-(2,4-dichlorophenyl)-3-methylsulfanyl-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

299.93494 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.94222 168.4
[M+Na]+ 322.92416 183.6
[M-H]- 298.92766 174.6
[M+NH4]+ 317.96876 185.5
[M+K]+ 338.89810 175.9
[M+H-H2O]+ 282.93220 157.8
[M+HCOO]- 344.93314 170.9
[M+CH3COO]- 358.94879 179.4
[M+Na-2H]- 320.90961 166.0
[M]+ 299.93439 169.6
[M]- 299.93549 169.6
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.