CID 493343

4-isothiazolecarbonitrile, 3-(methylthio)-5-[4-(2-phenylethoxy)phenyl]-

Structural Information

Molecular Formula
C19H16N2OS2
SMILES
CSC1=NSC(=C1C#N)C2=CC=C(C=C2)OCCC3=CC=CC=C3
InChI
InChI=1S/C19H16N2OS2/c1-23-19-17(13-20)18(24-21-19)15-7-9-16(10-8-15)22-12-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
InChIKey
XXJURCRMHFSNMK-UHFFFAOYSA-N
Compound name
3-methylsulfanyl-5-[4-(2-phenylethoxy)phenyl]-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

352.0704 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.07768 189.2
[M+Na]+ 375.05962 201.5
[M-H]- 351.06312 196.7
[M+NH4]+ 370.10422 202.5
[M+K]+ 391.03356 193.3
[M+H-H2O]+ 335.06766 175.0
[M+HCOO]- 397.06860 199.6
[M+CH3COO]- 411.08425 198.5
[M+Na-2H]- 373.04507 187.2
[M]+ 352.06985 189.0
[M]- 352.07095 189.0
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.