CID 3863096

2-{[6-(4-bromophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}-n-(4-fluorophenyl)acetamide

Structural Information

Molecular Formula
C21H12BrF4N3OS
SMILES
C1=CC(=CC=C1C2=NC(=C(C(=C2)C(F)(F)F)C#N)SCC(=O)NC3=CC=C(C=C3)F)Br
InChI
InChI=1S/C21H12BrF4N3OS/c22-13-3-1-12(2-4-13)18-9-17(21(24,25)26)16(10-27)20(29-18)31-11-19(30)28-15-7-5-14(23)6-8-15/h1-9H,11H2,(H,28,30)
InChIKey
PPNKCEMEKVGAAE-UHFFFAOYSA-N
Compound name
2-[6-(4-bromophenyl)-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.98206 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.98934 204.7
[M+Na]+ 531.97128 217.7
[M-H]- 507.97478 207.4
[M+NH4]+ 527.01588 212.8
[M+K]+ 547.94522 201.6
[M+H-H2O]+ 491.97932 191.9
[M+HCOO]- 553.98026 213.4
[M+CH3COO]- 567.99591 241.3
[M+Na-2H]- 529.95673 203.9
[M]+ 508.98151 213.9
[M]- 508.98261 213.9
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.