CID 3846998

2-{[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}-n-(2,5-dimethylphenyl)acetamide

Structural Information

Molecular Formula
C23H17F4N3OS
SMILES
CC1=CC(=C(C=C1)C)NC(=O)CSC2=C(C(=CC(=N2)C3=CC=C(C=C3)F)C(F)(F)F)C#N
InChI
InChI=1S/C23H17F4N3OS/c1-13-3-4-14(2)19(9-13)29-21(31)12-32-22-17(11-28)18(23(25,26)27)10-20(30-22)15-5-7-16(24)8-6-15/h3-10H,12H2,1-2H3,(H,29,31)
InChIKey
FQPGCQUYXMOFSJ-UHFFFAOYSA-N
Compound name
2-[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.10284 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.11012 209.7
[M+Na]+ 482.09206 220.1
[M-H]- 458.09556 211.4
[M+NH4]+ 477.13666 216.1
[M+K]+ 498.06600 211.3
[M+H-H2O]+ 442.10010 190.3
[M+HCOO]- 504.10104 217.2
[M+CH3COO]- 518.11669 242.1
[M+Na-2H]- 480.07751 206.0
[M]+ 459.10229 203.0
[M]- 459.10339 203.0
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.