PubChemLite - Nsc736149 (C21H14ClF3N6O)

Structural Information

Molecular Formula

SMILES

CC1=C(N=NN1C2=C3C=CC=C(C3=NC=C2)C(F)(F)F)C(=O)N/N=C/C4=CC=C(C=C4)Cl

InChI

InChI=1S/C21H14ClF3N6O/c1-12-18(20(32)29-27-11-13-5-7-14(22)8-6-13)28-30-31(12)17-9-10-26-19-15(17)3-2-4-16(19)21(23,24)25/h2-11H,1H3,(H,29,32)/b27-11+

InChIKey

GIHNTQKMGBKASZ-LUOAPIJWSA-N

Compound name

N-[(E)-(4-chlorophenyl)methylideneamino]-5-methyl-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]+	459.09426	206.3
[M+Na]+	481.07620	217.9
[M-H]-	457.07970	210.4
[M+NH4]+	476.12080	213.2
[M+K]+	497.05014	208.6
[M+H-H2O]+	441.08424	191.7
[M+HCOO]-	503.08518	219.3
[M+CH3COO]-	517.10083	214.4
[M+Na-2H]-	479.06165	209.7
[M]+	458.08643	208.5
[M]-	458.08753	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.09426

206.3

[M+Na]+

481.07620

217.9

[M-H]-

457.07970

210.4

[M+NH4]+

476.12080

213.2

[M+K]+

497.05014

208.6

[M+H-H2O]+

441.08424

191.7

[M+HCOO]-

503.08518

219.3

[M+CH3COO]-

517.10083

214.4

[M+Na-2H]-

479.06165

209.7

[M]+

458.08643

208.5

[M]-

458.08753

208.5

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

Nsc736149

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe