6-[4-(allyloxy)phenyl]-3-amino-n-(4-chlorophenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (C24H17ClF3N3O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H17ClF3N3O2S/c1-2-11-33-16-9-3-13(4-10-16)18-12-17(24(26,27)28)19-20(29)21(34-23(19)31-18)22(32)30-15-7-5-14(25)6-8-15/h2-10,12H,1,11,29H2,(H,30,32)

InChIKey

BAHUIMFASSBBPE-UHFFFAOYSA-N

Compound name

3-amino-N-(4-chlorophenyl)-6-(4-prop-2-enoxyphenyl)-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]+	504.075476	216.0
[M+Na]+	526.057418	226.8
[M-H]-	502.060924	222.1
[M+NH4]+	521.102023	225.3
[M+K]+	542.031358	217.2
[M+H-H2O]+	486.065460	205.2
[M+HCOO]-	548.066401	225.8
[M+CH3COO]-	562.082051	241.4
[M+Na-2H]-	524.042866	214.6
[M]+	503.06765142	219.8
[M]-	503.06874858	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.075476

216.0

[M+Na]+

526.057418

226.8

[M-H]-

502.060924

222.1

[M+NH4]+

521.102023

225.3

[M+K]+

542.031358

217.2

[M+H-H2O]+

486.065460

205.2

[M+HCOO]-

548.066401

225.8

[M+CH3COO]-

562.082051

241.4

[M+Na-2H]-

524.042866

214.6

[M]+

503.06765142

219.8

[M]-

503.06874858

219.8

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe