CID 2820067

Ccg-254032

Structural Information

Molecular Formula
C14H9F3N2OS2
SMILES
CSC1=C(C=C(S1)C(=O)NC2=CC=CC(=C2)C(F)(F)F)C#N
InChI
InChI=1S/C14H9F3N2OS2/c1-21-13-8(7-18)5-11(22-13)12(20)19-10-4-2-3-9(6-10)14(15,16)17/h2-6H,1H3,(H,19,20)
InChIKey
JJCTZXDTYKUMPD-UHFFFAOYSA-N
Compound name
4-cyano-5-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

342.01083 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.018106 180.4
[M+Na]+ 365.000048 191.6
[M-H]- 341.003554 183.4
[M+NH4]+ 360.044653 194.8
[M+K]+ 380.973988 185.4
[M+H-H2O]+ 325.008090 165.4
[M+HCOO]- 387.009031 187.7
[M+CH3COO]- 401.024681 217.8
[M+Na-2H]- 362.985496 177.7
[M]+ 342.01028142 175.3
[M]- 342.01137858 175.3
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.