PubChemLite - 5-methyl-1-(8-trifluoromethyl-quinolin-4-yl)-1h-[1,2,3]triazole-4-carboxylic acid (4-fluoro-benzylidene)-hydrazide (C21H14F4N6O)

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)F

InChI

InChI=1S/C21H14F4N6O/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

BOLRWOFJJCUHLO-LUOAPIJWSA-N

Compound name

N-[(E)-(4-fluorophenyl)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]+	443.12380	203.3
[M+Na]+	465.10574	214.4
[M-H]-	441.10924	206.5
[M+NH4]+	460.15034	209.9
[M+K]+	481.07968	205.7
[M+H-H2O]+	425.11378	187.9
[M+HCOO]-	487.11472	220.0
[M+CH3COO]-	501.13037	211.3
[M+Na-2H]-	463.09119	206.7
[M]+	442.11597	202.2
[M]-	442.11707	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.12380

203.3

[M+Na]+

465.10574

214.4

[M-H]-

441.10924

206.5

[M+NH4]+

460.15034

209.9

[M+K]+

481.07968

205.7

[M+H-H2O]+

425.11378

187.9

[M+HCOO]-

487.11472

220.0

[M+CH3COO]-

501.13037

211.3

[M+Na-2H]-

463.09119

206.7

[M]+

442.11597

202.2

[M]-

442.11707

202.2

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-fluoro-benzylidene)-hydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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