PubChemLite - 3-amino-n-(4-nitrophenyl)-6-(2-thienyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (C19H11F3N4O3S2)

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)[N+](=O)[O-])N

InChI

InChI=1S/C19H11F3N4O3S2/c20-19(21,22)11-8-12(13-2-1-7-30-13)25-18-14(11)15(23)16(31-18)17(27)24-9-3-5-10(6-4-9)26(28)29/h1-8H,23H2,(H,24,27)

InChIKey

XLSHXDGAXBLWEJ-UHFFFAOYSA-N

Compound name

3-amino-N-(4-nitrophenyl)-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]+	465.02974	195.5
[M+Na]+	487.01168	203.6
[M-H]-	463.01518	201.7
[M+NH4]+	482.05628	206.0
[M+K]+	502.98562	192.2
[M+H-H2O]+	447.01972	190.6
[M+HCOO]-	509.02066	207.5
[M+CH3COO]-	523.03631	225.5
[M+Na-2H]-	484.99713	198.4
[M]+	464.02191	194.0
[M]-	464.02301	194.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.02974

195.5

[M+Na]+

487.01168

203.6

[M-H]-

463.01518

201.7

[M+NH4]+

482.05628

206.0

[M+K]+

502.98562

192.2

[M+H-H2O]+

447.01972

190.6

[M+HCOO]-

509.02066

207.5

[M+CH3COO]-

523.03631

225.5

[M+Na-2H]-

484.99713

198.4

[M]+

464.02191

194.0

[M]-

464.02301

194.0

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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