3-amino-6-(4-chlorophenyl)-n-(4-ethoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (C23H17ClF3N3O2S)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)NC(=O)C2=C(C3=C(S2)N=C(C=C3C(F)(F)F)C4=CC=C(C=C4)Cl)N

InChI

InChI=1S/C23H17ClF3N3O2S/c1-2-32-15-9-7-14(8-10-15)29-21(31)20-19(28)18-16(23(25,26)27)11-17(30-22(18)33-20)12-3-5-13(24)6-4-12/h3-11H,2,28H2,1H3,(H,29,31)

InChIKey

IDSQVLKTPSWDKR-UHFFFAOYSA-N

Compound name

3-amino-6-(4-chlorophenyl)-N-(4-ethoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	492.075476	211.9
[M+Na]+	514.057418	222.8
[M-H]-	490.060924	218.1
[M+NH4]+	509.102023	221.7
[M+K]+	530.031358	214.0
[M+H-H2O]+	474.065460	201.2
[M+HCOO]-	536.066401	221.8
[M+CH3COO]-	550.082051	220.3
[M+Na-2H]-	512.042866	211.0
[M]+	491.06765142	216.1
[M]-	491.06874858	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.075476

211.9

[M+Na]+

514.057418

222.8

[M-H]-

490.060924

218.1

[M+NH4]+

509.102023

221.7

[M+K]+

530.031358

214.0

[M+H-H2O]+

474.065460

201.2

[M+HCOO]-

536.066401

221.8

[M+CH3COO]-

550.082051

220.3

[M+Na-2H]-

512.042866

211.0

[M]+

491.06765142

216.1

[M]-

491.06874858

216.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3-amino-6-(4-chlorophenyl)-n-(4-ethoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe