CID 512973

3-(methylthio)-5-[4-(trifluoromethyl)phenyl]isothiazole-4-carbonitrile

Structural Information

Molecular Formula
C12H7F3N2S2
SMILES
CSC1=NSC(=C1C#N)C2=CC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C12H7F3N2S2/c1-18-11-9(6-16)10(19-17-11)7-2-4-8(5-3-7)12(13,14)15/h2-5H,1H3
InChIKey
GCAPRGPFSPLXTI-UHFFFAOYSA-N
Compound name
3-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.00027 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.00755 164.8
[M+Na]+ 322.98949 177.9
[M-H]- 298.99299 167.0
[M+NH4]+ 318.03409 180.2
[M+K]+ 338.96343 172.0
[M+H-H2O]+ 282.99753 149.8
[M+HCOO]- 344.99847 171.5
[M+CH3COO]- 359.01412 209.4
[M+Na-2H]- 320.97494 163.0
[M]+ 299.99972 160.2
[M]- 300.00082 160.2
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.