PubChemLite - 441718-26-9 (C19H10Cl2F3N3OS2)

Structural Information

Molecular Formula

SMILES

C1=CSC(=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/C19H10Cl2F3N3OS2/c20-10-4-3-8(6-11(10)21)26-17(28)16-15(25)14-9(19(22,23)24)7-12(27-18(14)30-16)13-2-1-5-29-13/h1-7H,25H2,(H,26,28)

InChIKey

AUMLYVVBYTUHHY-UHFFFAOYSA-N

Compound name

3-amino-N-(3,4-dichlorophenyl)-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]+	487.96672	203.4
[M+Na]+	509.94866	216.8
[M-H]-	485.95216	210.2
[M+NH4]+	504.99326	216.8
[M+K]+	525.92260	207.3
[M+H-H2O]+	469.95670	196.7
[M+HCOO]-	531.95764	205.8
[M+CH3COO]-	545.97329	212.7
[M+Na-2H]-	507.93411	200.6
[M]+	486.95889	208.9
[M]-	486.95999	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.96672

203.4

[M+Na]+

509.94866

216.8

[M-H]-

485.95216

210.2

[M+NH4]+

504.99326

216.8

[M+K]+

525.92260

207.3

[M+H-H2O]+

469.95670

196.7

[M+HCOO]-

531.95764

205.8

[M+CH3COO]-

545.97329

212.7

[M+Na-2H]-

507.93411

200.6

[M]+

486.95889

208.9

[M]-

486.95999

208.9

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

441718-26-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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