PubChemLite - 421569-70-2 (C19H13F3N4O3S3)

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)S(=O)(=O)N)N

InChI

InChI=1S/C19H13F3N4O3S3/c20-19(21,22)11-8-12(13-2-1-7-30-13)26-18-14(11)15(23)16(31-18)17(27)25-9-3-5-10(6-4-9)32(24,28)29/h1-8H,23H2,(H,25,27)(H2,24,28,29)

InChIKey

PHWRYEPMCCLTCD-UHFFFAOYSA-N

Compound name

3-amino-N-(4-sulfamoylphenyl)-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]+	499.01748	206.8
[M+Na]+	520.99942	217.1
[M-H]-	497.00292	211.4
[M+NH4]+	516.04402	216.7
[M+K]+	536.97336	208.2
[M+H-H2O]+	481.00746	199.3
[M+HCOO]-	543.00840	212.3
[M+CH3COO]-	557.02405	214.1
[M+Na-2H]-	518.98487	209.0
[M]+	498.00965	207.1
[M]-	498.01075	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.01748

206.8

[M+Na]+

520.99942

217.1

[M-H]-

497.00292

211.4

[M+NH4]+

516.04402

216.7

[M+K]+

536.97336

208.2

[M+H-H2O]+

481.00746

199.3

[M+HCOO]-

543.00840

212.3

[M+CH3COO]-

557.02405

214.1

[M+Na-2H]-

518.98487

209.0

[M]+

498.00965

207.1

[M]-

498.01075

207.1

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

421569-70-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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