CID 512982

3-(methylthio)-5-pyridin-2-ylisothiazole-4-carbonitrile

Structural Information

Molecular Formula
C10H7N3S2
SMILES
CSC1=NSC(=C1C#N)C2=CC=CC=N2
InChI
InChI=1S/C10H7N3S2/c1-14-10-7(6-11)9(15-13-10)8-4-2-3-5-12-8/h2-5H,1H3
InChIKey
MSTNAUPUVZCBSE-UHFFFAOYSA-N
Compound name
3-methylsulfanyl-5-pyridin-2-yl-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

233.00813 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.015406 153.0
[M+Na]+ 255.997348 166.3
[M-H]- 232.000854 157.5
[M+NH4]+ 251.041953 169.6
[M+K]+ 271.971288 161.2
[M+H-H2O]+ 216.005390 139.7
[M+HCOO]- 278.006331 163.2
[M+CH3COO]- 292.021981 164.4
[M+Na-2H]- 253.982796 153.2
[M]+ 233.00758142 151.2
[M]- 233.00867858 151.2
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.