CID 3826226

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

Structural Information

Molecular Formula
C23H17ClF3N3O2S
SMILES
CCOC1=CC=C(C=C1)NC(=O)CSC2=C(C(=CC(=N2)C3=CC=C(C=C3)Cl)C(F)(F)F)C#N
InChI
InChI=1S/C23H17ClF3N3O2S/c1-2-32-17-9-7-16(8-10-17)29-21(31)13-33-22-18(12-28)19(23(25,26)27)11-20(30-22)14-3-5-15(24)6-4-14/h3-11H,2,13H2,1H3,(H,29,31)
InChIKey
IIPDPWZXNSFQJA-UHFFFAOYSA-N
Compound name
2-[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.0682 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.07548 214.5
[M+Na]+ 514.05742 224.9
[M-H]- 490.06092 217.2
[M+NH4]+ 509.10202 220.5
[M+K]+ 530.03136 215.7
[M+H-H2O]+ 474.06546 196.5
[M+HCOO]- 536.06640 219.4
[M+CH3COO]- 550.08205 243.5
[M+Na-2H]- 512.04287 212.1
[M]+ 491.06765 212.0
[M]- 491.06875 212.0
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.