3-amino-n-[2-chloro-5-(trifluoromethyl)phenyl]-6-(2-thienyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (C20H10ClF6N3OS2)

Structural Information

Molecular Formula

SMILES

C1=CSC(=C1)C2=NC3=C(C(=C2)C(F)(F)F)C(=C(S3)C(=O)NC4=C(C=CC(=C4)C(F)(F)F)Cl)N

InChI

InChI=1S/C20H10ClF6N3OS2/c21-10-4-3-8(19(22,23)24)6-11(10)29-17(31)16-15(28)14-9(20(25,26)27)7-12(30-18(14)33-16)13-2-1-5-32-13/h1-7H,28H2,(H,29,31)

InChIKey

GOHZWNCTTSIOPZ-UHFFFAOYSA-N

Compound name

3-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-thiophen-2-yl-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]+	521.993076	207.9
[M+Na]+	543.975018	220.9
[M-H]-	519.978524	211.2
[M+NH4]+	539.019623	219.2
[M+K]+	559.948958	211.2
[M+H-H2O]+	503.983060	198.1
[M+HCOO]-	565.984001	210.4
[M+CH3COO]-	579.999651	215.9
[M+Na-2H]-	541.960466	205.4
[M]+	520.98525142	208.9
[M]-	520.98634858	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.993076

207.9

[M+Na]+

543.975018

220.9

[M-H]-

519.978524

211.2

[M+NH4]+

539.019623

219.2

[M+K]+

559.948958

211.2

[M+H-H2O]+

503.983060

198.1

[M+HCOO]-

565.984001

210.4

[M+CH3COO]-

579.999651

215.9

[M+Na-2H]-

541.960466

205.4

[M]+

520.98525142

208.9

[M]-

520.98634858

208.9

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

3-amino-n-[2-chloro-5-(trifluoromethyl)phenyl]-6-(2-thienyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe