CID 1115824

331466-62-7

Structural Information

Molecular Formula
C19H11ClF3N3OS2
SMILES
C1=CSC(=C1)C2=NC(=C(C(=C2)C(F)(F)F)C#N)SCC(=O)NC3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H11ClF3N3OS2/c20-11-3-5-12(6-4-11)25-17(27)10-29-18-13(9-24)14(19(21,22)23)8-15(26-18)16-2-1-7-28-16/h1-8H,10H2,(H,25,27)
InChIKey
FFTOLZRNACVLRY-UHFFFAOYSA-N
Compound name
N-(4-chlorophenyl)-2-[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

452.9984 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.00568 205.9
[M+Na]+ 475.98762 217.8
[M-H]- 451.99112 209.7
[M+NH4]+ 471.03222 215.6
[M+K]+ 491.96156 208.4
[M+H-H2O]+ 435.99566 190.0
[M+HCOO]- 497.99660 207.9
[M+CH3COO]- 512.01225 212.6
[M+Na-2H]- 473.97307 202.3
[M]+ 452.99785 202.8
[M]- 452.99895 202.8
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.