3-amino-6-(4-ethoxyphenyl)-n-(4-methoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (C24H20F3N3O3S)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)C2=NC3=C(C(=C2)C(F)(F)F)C(=C(S3)C(=O)NC4=CC=C(C=C4)OC)N

InChI

InChI=1S/C24H20F3N3O3S/c1-3-33-16-8-4-13(5-9-16)18-12-17(24(25,26)27)19-20(28)21(34-23(19)30-18)22(31)29-14-6-10-15(32-2)11-7-14/h4-12H,3,28H2,1-2H3,(H,29,31)

InChIKey

UGNXCKQZKVRIQG-UHFFFAOYSA-N

Compound name

3-amino-6-(4-ethoxyphenyl)-N-(4-methoxyphenyl)-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]+	488.125016	213.5
[M+Na]+	510.106958	222.9
[M-H]-	486.110464	219.6
[M+NH4]+	505.151563	222.3
[M+K]+	526.080898	215.8
[M+H-H2O]+	470.115000	201.8
[M+HCOO]-	532.115941	227.6
[M+CH3COO]-	546.131591	241.0
[M+Na-2H]-	508.092406	212.8
[M]+	487.11719142	216.7
[M]-	487.11828858	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.125016

213.5

[M+Na]+

510.106958

222.9

[M-H]-

486.110464

219.6

[M+NH4]+

505.151563

222.3

[M+K]+

526.080898

215.8

[M+H-H2O]+

470.115000

201.8

[M+HCOO]-

532.115941

227.6

[M+CH3COO]-

546.131591

241.0

[M+Na-2H]-

508.092406

212.8

[M]+

487.11719142

216.7

[M]-

487.11828858

216.7

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe