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]+ 234.01541 153.0
[M+Na]+ 255.99735 166.3
[M-H]- 232.00085 157.5
[M+NH4]+ 251.04195 169.6
[M+K]+ 271.97129 161.2
[M+H-H2O]+ 216.00539 139.7
[M+HCOO]- 278.00633 163.2
[M+CH3COO]- 292.02198 164.4
[M+Na-2H]- 253.98280 153.2
[M]+ 233.00758 151.2
[M]- 233.00868 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.