CID 4241344

N-[3,5-bis(trifluoromethyl)phenyl]-2-{[3-cyano-6-(2-thienyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}acetamide

Structural Information

Molecular Formula
C21H10F9N3OS2
SMILES
C1=CSC(=C1)C2=NC(=C(C(=C2)C(F)(F)F)C#N)SCC(=O)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C21H10F9N3OS2/c22-19(23,24)10-4-11(20(25,26)27)6-12(5-10)32-17(34)9-36-18-13(8-31)14(21(28,29)30)7-15(33-18)16-2-1-3-35-16/h1-7H,9H2,(H,32,34)
InChIKey
BPKYDISWELDUFU-UHFFFAOYSA-N
Compound name
N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

555.01215 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.01943 217.1
[M+Na]+ 578.00137 227.4
[M-H]- 554.00487 213.4
[M+NH4]+ 573.04597 221.7
[M+K]+ 593.97531 219.1
[M+H-H2O]+ 538.00941 196.4
[M+HCOO]- 600.01035 214.5
[M+CH3COO]- 614.02600 249.7
[M+Na-2H]- 575.98682 212.3
[M]+ 555.01160 205.5
[M]- 555.01270 205.5
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.