PubChemLite - Chembl227446 (C27H22F5N3O)

Structural Information

Molecular Formula

SMILES

C1C2CC3CC1CC(C2)(C3)C4=CC(=NC5=CC=CC=C54)C(=O)N/N=C/C6=C(C(=C(C(=C6F)F)F)F)F

InChI

InChI=1S/C27H22F5N3O/c28-21-17(22(29)24(31)25(32)23(21)30)12-33-35-26(36)20-8-18(16-3-1-2-4-19(16)34-20)27-9-13-5-14(10-27)7-15(6-13)11-27/h1-4,8,12-15H,5-7,9-11H2,(H,35,36)/b33-12+

InChIKey

AAUMJPPEOZYUMJ-RVDKCFQWSA-N

Compound name

4-(1-adamantyl)-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]quinoline-2-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]+	500.17558	214.5
[M+Na]+	522.15752	218.6
[M-H]-	498.16102	210.2
[M+NH4]+	517.20212	227.3
[M+K]+	538.13146	210.1
[M+H-H2O]+	482.16556	196.5
[M+HCOO]-	544.16650	214.7
[M+CH3COO]-	558.18215	217.2
[M+Na-2H]-	520.14297	217.5
[M]+	499.16775	209.6
[M]-	499.16885	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.17558

214.5

[M+Na]+

522.15752

218.6

[M-H]-

498.16102

210.2

[M+NH4]+

517.20212

227.3

[M+K]+

538.13146

210.1

[M+H-H2O]+

482.16556

196.5

[M+HCOO]-

544.16650

214.7

[M+CH3COO]-

558.18215

217.2

[M+Na-2H]-

520.14297

217.5

[M]+

499.16775

209.6

[M]-

499.16885

209.6

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

Chembl227446

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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