CID 512972

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

Structural Information

Molecular Formula
C12H10N2OS2
SMILES
COC1=CC=C(C=C1)C2=C(C(=NS2)SC)C#N
InChI
InChI=1S/C12H10N2OS2/c1-15-9-5-3-8(4-6-9)11-10(7-13)12(16-2)14-17-11/h3-6H,1-2H3
InChIKey
BWGMKHBHKLRJHR-UHFFFAOYSA-N
Compound name
5-(4-methoxyphenyl)-3-methylsulfanyl-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

262.02347 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.03075 162.4
[M+Na]+ 285.01269 175.6
[M-H]- 261.01619 168.4
[M+NH4]+ 280.05729 179.4
[M+K]+ 300.98663 170.4
[M+H-H2O]+ 245.02073 149.6
[M+HCOO]- 307.02167 173.4
[M+CH3COO]- 321.03732 173.8
[M+Na-2H]- 282.99814 161.4
[M]+ 262.02292 162.5
[M]- 262.02402 162.5
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.