CID 3281087

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

Structural Information

Molecular Formula
C22H15F4N3OS
SMILES
CC1=CC(=CC=C1)NC(=O)CSC2=C(C(=CC(=N2)C3=CC=C(C=C3)F)C(F)(F)F)C#N
InChI
InChI=1S/C22H15F4N3OS/c1-13-3-2-4-16(9-13)28-20(30)12-31-21-17(11-27)18(22(24,25)26)10-19(29-21)14-5-7-15(23)8-6-14/h2-10H,12H2,1H3,(H,28,30)
InChIKey
HHBWDDRAJXMVFH-UHFFFAOYSA-N
Compound name
2-[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.0872 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.09448 205.6
[M+Na]+ 468.07642 215.8
[M-H]- 444.07992 207.1
[M+NH4]+ 463.12102 212.3
[M+K]+ 484.05036 207.0
[M+H-H2O]+ 428.08446 186.3
[M+HCOO]- 490.08540 213.5
[M+CH3COO]- 504.10105 238.4
[M+Na-2H]- 466.06187 203.0
[M]+ 445.08665 198.3
[M]- 445.08775 198.3
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.