CID 3830275

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

Structural Information

Molecular Formula
C23H17ClF3N3OS
SMILES
CC1=CC(=C(C=C1)C)NC(=O)CSC2=C(C(=CC(=N2)C3=CC=C(C=C3)Cl)C(F)(F)F)C#N
InChI
InChI=1S/C23H17ClF3N3OS/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
FPFBWKVRGYZIGL-UHFFFAOYSA-N
Compound name
2-[6-(4-chlorophenyl)-3-cyano-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

475.0733 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.08058 212.7
[M+Na]+ 498.06252 224.1
[M-H]- 474.06602 215.8
[M+NH4]+ 493.10712 219.6
[M+K]+ 514.03646 214.3
[M+H-H2O]+ 458.07056 195.1
[M+HCOO]- 520.07150 217.4
[M+CH3COO]- 534.08715 242.8
[M+Na-2H]- 496.04797 209.4
[M]+ 475.07275 209.4
[M]- 475.07385 209.4
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.