CID 3621983

441718-24-7

Structural Information

Molecular Formula

C₂₁H₁₂Cl₂F₃N₃OS

SMILES

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

InChI

InChI=1S/C21H12Cl2F3N3OS/c22-13-7-6-11(8-14(13)23)28-19(30)18-17(27)16-12(21(24,25)26)9-15(29-20(16)31-18)10-4-2-1-3-5-10/h1-9H,27H2,(H,28,30)

InChIKey

WXQYQHZOIXIPGM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 481.00302 Da
Monoisotopic Mass: 7.0
XlogP (predicted)

Profile

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]+	482.010296	205.0
[M+Na]+	503.992238	217.4
[M-H]-	479.995744	210.9
[M+NH4]+	499.036843	216.0
[M+K]+	519.966178	207.6
[M+H-H2O]+	464.000280	195.5
[M+HCOO]-	526.001221	210.6
[M+CH3COO]-	540.016871	213.8
[M+Na-2H]-	501.977686	204.1
[M]+	481.00247142	208.9
[M]-	481.00356858	208.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.