CID 512980

5-cyclohexyl-3-(methylthio)isothiazole-4-carbonitrile

Structural Information

Molecular Formula
C11H14N2S2
SMILES
CSC1=NSC(=C1C#N)C2CCCCC2
InChI
InChI=1S/C11H14N2S2/c1-14-11-9(7-12)10(15-13-11)8-5-3-2-4-6-8/h8H,2-6H2,1H3
InChIKey
VKMRHDJVKVNFND-UHFFFAOYSA-N
Compound name
5-cyclohexyl-3-methylsulfanyl-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

238.05984 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.06712 155.9
[M+Na]+ 261.04906 166.5
[M-H]- 237.05256 161.1
[M+NH4]+ 256.09366 173.6
[M+K]+ 277.02300 161.5
[M+H-H2O]+ 221.05710 143.5
[M+HCOO]- 283.05804 163.5
[M+CH3COO]- 297.07369 166.4
[M+Na-2H]- 259.03451 153.9
[M]+ 238.05929 150.8
[M]- 238.06039 150.8
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

No patent data available for this compound.