PubChemLite - 5-methyl-1-(8-trifluoromethyl-quinolin-4-yl)-1h-[1,2,3]triazole-4-carboxylic acid (4-methoxy-benzylidene)-hydrazide (C22H17F3N6O2)

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)OC

InChI

InChI=1S/C22H17F3N6O2/c1-13-19(21(32)29-27-12-14-6-8-15(33-2)9-7-14)28-30-31(13)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

AIDPRUKIIGEBHF-KKMKTNMSSA-N

Compound name

N-[(E)-(4-methoxyphenyl)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]+	455.14378	207.6
[M+Na]+	477.12572	217.8
[M-H]-	453.12922	212.0
[M+NH4]+	472.17032	213.6
[M+K]+	493.09966	210.2
[M+H-H2O]+	437.13376	192.9
[M+HCOO]-	499.13470	225.1
[M+CH3COO]-	513.15035	237.8
[M+Na-2H]-	475.11117	211.3
[M]+	454.13595	209.1
[M]-	454.13705	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.14378

207.6

[M+Na]+

477.12572

217.8

[M-H]-

453.12922

212.0

[M+NH4]+

472.17032

213.6

[M+K]+

493.09966

210.2

[M+H-H2O]+

437.13376

192.9

[M+HCOO]-

499.13470

225.1

[M+CH3COO]-

513.15035

237.8

[M+Na-2H]-

475.11117

211.3

[M]+

454.13595

209.1

[M]-

454.13705

209.1

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-methoxy-benzylidene)-hydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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