PubChemLite - 4-isoxazolecarboxamide, n-[4-[[[[1-(4-fluorophenyl)ethyl]amino]thioxomethyl]amino]phenyl]-2,5-dihydro-2-(4-quinolinyl)- (C28H24FN5O2S)

Structural Information

Molecular Formula

SMILES

CC(C1=CC=C(C=C1)F)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CN(OC3)C4=CC=NC5=CC=CC=C54

InChI

InChI=1S/C28H24FN5O2S/c1-18(19-6-8-21(29)9-7-19)31-28(37)33-23-12-10-22(11-13-23)32-27(35)20-16-34(36-17-20)26-14-15-30-25-5-3-2-4-24(25)26/h2-16,18H,17H2,1H3,(H,32,35)(H2,31,33,37)

InChIKey

HIENZNVHWYTSRN-UHFFFAOYSA-N

Compound name

N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-quinolin-4-yl-5H-1,2-oxazole-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]+	514.17073	218.9
[M+Na]+	536.15267	223.3
[M-H]-	512.15617	228.9
[M+NH4]+	531.19727	222.7
[M+K]+	552.12661	216.8
[M+H-H2O]+	496.16071	207.2
[M+HCOO]-	558.16165	231.7
[M+CH3COO]-	572.17730	225.0
[M+Na-2H]-	534.13812	219.0
[M]+	513.16290	218.2
[M]-	513.16400	218.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.17073

218.9

[M+Na]+

536.15267

223.3

[M-H]-

512.15617

228.9

[M+NH4]+

531.19727

222.7

[M+K]+

552.12661

216.8

[M+H-H2O]+

496.16071

207.2

[M+HCOO]-

558.16165

231.7

[M+CH3COO]-

572.17730

225.0

[M+Na-2H]-

534.13812

219.0

[M]+

513.16290

218.2

[M]-

513.16400

218.2

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

4-isoxazolecarboxamide, n-[4-[[[[1-(4-fluorophenyl)ethyl]amino]thioxomethyl]amino]phenyl]-2,5-dihydro-2-(4-quinolinyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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