PubChemLite - 1-piperidineacetamide, 2-[(s)-[2,8-bis(trifluoromethyl)-4-quinolinyl]hydroxymethyl]-, (2s)- (C19H19F6N3O2)

Structural Information

Molecular Formula

SMILES

C1CCN([C@@H](C1)[C@H](C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O)CC(=O)N

InChI

InChI=1S/C19H19F6N3O2/c20-18(21,22)12-5-3-4-10-11(8-14(19(23,24)25)27-16(10)12)17(30)13-6-1-2-7-28(13)9-15(26)29/h3-5,8,13,17,30H,1-2,6-7,9H2,(H2,26,29)/t13-,17-/m0/s1

InChIKey

PCHXRDOHVGRHQG-GUYCJALGSA-N

Compound name

2-[(2S)-2-[(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]piperidin-1-yl]acetamide

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]+	436.14543	199.8
[M+Na]+	458.12737	205.7
[M-H]-	434.13087	194.5
[M+NH4]+	453.17197	206.1
[M+K]+	474.10131	199.2
[M+H-H2O]+	418.13541	186.0
[M+HCOO]-	480.13635	202.9
[M+CH3COO]-	494.15200	228.8
[M+Na-2H]-	456.11282	197.8
[M]+	435.13760	187.1
[M]-	435.13870	187.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.14543

199.8

[M+Na]+

458.12737

205.7

[M-H]-

434.13087

194.5

[M+NH4]+

453.17197

206.1

[M+K]+

474.10131

199.2

[M+H-H2O]+

418.13541

186.0

[M+HCOO]-

480.13635

202.9

[M+CH3COO]-

494.15200

228.8

[M+Na-2H]-

456.11282

197.8

[M]+

435.13760

187.1

[M]-

435.13870

187.1

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

1-piperidineacetamide, 2-[(s)-[2,8-bis(trifluoromethyl)-4-quinolinyl]hydroxymethyl]-, (2s)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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