CID 512966

5-(2-chlorophenyl)-3-(methylthio)isothiazole-4-carbonitrile

Structural Information

Molecular Formula
C11H7ClN2S2
SMILES
CSC1=NSC(=C1C#N)C2=CC=CC=C2Cl
InChI
InChI=1S/C11H7ClN2S2/c1-15-11-8(6-13)10(16-14-11)7-4-2-3-5-9(7)12/h2-5H,1H3
InChIKey
BCOBAIOSQCOJFE-UHFFFAOYSA-N
Compound name
5-(2-chlorophenyl)-3-methylsulfanyl-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

265.9739 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.98118 162.3
[M+Na]+ 288.96312 176.8
[M-H]- 264.96662 168.6
[M+NH4]+ 284.00772 180.1
[M+K]+ 304.93706 169.9
[M+H-H2O]+ 248.97116 150.6
[M+HCOO]- 310.97210 169.3
[M+CH3COO]- 324.98775 173.9
[M+Na-2H]- 286.94857 161.1
[M]+ 265.97335 162.4
[M]- 265.97445 162.4
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.