PubChemLite - 5-methyl-n-[(e)-(3-methyl-2-thienyl)methyleneamino]-1-[8-(trifluoromethyl)-4-quinolyl]triazole-4-carboxamide (C20H15F3N6OS)

Structural Information

Molecular Formula

SMILES

CC1=C(SC=C1)/C=N/NC(=O)C2=C(N(N=N2)C3=C4C=CC=C(C4=NC=C3)C(F)(F)F)C

InChI

InChI=1S/C20H15F3N6OS/c1-11-7-9-31-16(11)10-25-27-19(30)17-12(2)29(28-26-17)15-6-8-24-18-13(15)4-3-5-14(18)20(21,22)23/h3-10H,1-2H3,(H,27,30)/b25-10+

InChIKey

PUPSVXKDPFACDM-KIBLKLHPSA-N

Compound name

5-methyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]triazole-4-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]+	445.10530	201.6
[M+Na]+	467.08724	213.7
[M-H]-	443.09074	207.2
[M+NH4]+	462.13184	211.4
[M+K]+	483.06118	206.1
[M+H-H2O]+	427.09528	190.0
[M+HCOO]-	489.09622	216.5
[M+CH3COO]-	503.11187	210.9
[M+Na-2H]-	465.07269	201.4
[M]+	444.09747	205.2
[M]-	444.09857	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.10530

201.6

[M+Na]+

467.08724

213.7

[M-H]-

443.09074

207.2

[M+NH4]+

462.13184

211.4

[M+K]+

483.06118

206.1

[M+H-H2O]+

427.09528

190.0

[M+HCOO]-

489.09622

216.5

[M+CH3COO]-

503.11187

210.9

[M+Na-2H]-

465.07269

201.4

[M]+

444.09747

205.2

[M]-

444.09857

205.2

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

5-methyl-n-[(e)-(3-methyl-2-thienyl)methyleneamino]-1-[8-(trifluoromethyl)-4-quinolyl]triazole-4-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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