PubChemLite - 5-methyl-1-(8-trifluoromethyl-quinolin-4-yl)-1h-[1,2,3]triazole-4-carboxylic acid (4-methyl-benzylidene)-hydrazide (C22H17F3N6O)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=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/C22H17F3N6O/c1-13-6-8-15(9-7-13)12-27-29-21(32)19-14(2)31(30-28-19)18-10-11-26-20-16(18)4-3-5-17(20)22(23,24)25/h3-12H,1-2H3,(H,29,32)/b27-12+

InChIKey

MIIFDZLOSPVPPJ-KKMKTNMSSA-N

Compound name

5-methyl-N-[(E)-(4-methylphenyl)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]+	439.14888	205.2
[M+Na]+	461.13082	215.8
[M-H]-	437.13432	209.6
[M+NH4]+	456.17542	212.1
[M+K]+	477.10476	207.4
[M+H-H2O]+	421.13886	190.6
[M+HCOO]-	483.13980	222.6
[M+CH3COO]-	497.15545	213.4
[M+Na-2H]-	459.11627	208.7
[M]+	438.14105	205.4
[M]-	438.14215	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.14888

205.2

[M+Na]+

461.13082

215.8

[M-H]-

437.13432

209.6

[M+NH4]+

456.17542

212.1

[M+K]+

477.10476

207.4

[M+H-H2O]+

421.13886

190.6

[M+HCOO]-

483.13980

222.6

[M+CH3COO]-

497.15545

213.4

[M+Na-2H]-

459.11627

208.7

[M]+

438.14105

205.4

[M]-

438.14215

205.4

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

5-methyl-1-(8-trifluoromethyl-quinolin-4-yl)-1h-[1,2,3]triazole-4-carboxylic acid (4-methyl-benzylidene)-hydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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