CID 512981

3-(methylthio)-5-(2-thienyl)isothiazole-4-carbonitrile

Structural Information

Molecular Formula
C9H6N2S3
SMILES
CSC1=NSC(=C1C#N)C2=CC=CS2
InChI
InChI=1S/C9H6N2S3/c1-12-9-6(5-10)8(14-11-9)7-3-2-4-13-7/h2-4H,1H3
InChIKey
YBEUBMFRMDBUTA-UHFFFAOYSA-N
Compound name
3-methylsulfanyl-5-thiophen-2-yl-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

237.96931 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.97659 160.7
[M+Na]+ 260.95853 176.5
[M-H]- 236.96203 167.6
[M+NH4]+ 256.00313 180.4
[M+K]+ 276.93247 171.1
[M+H-H2O]+ 220.96657 149.5
[M+HCOO]- 282.96751 169.1
[M+CH3COO]- 296.98316 172.9
[M+Na-2H]- 258.94398 158.5
[M]+ 237.96876 160.6
[M]- 237.96986 160.6
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.