PubChemLite - Us8921373, aab (C21H21ClF3N3O3)

Structural Information

Molecular Formula

SMILES

C1CN(CC=C1C2=C(C=C(C=N2)CC(CO)O)Cl)C(=O)NC3=CC=C(C=C3)C(F)(F)F

InChI

InChI=1S/C21H21ClF3N3O3/c22-18-10-13(9-17(30)12-29)11-26-19(18)14-5-7-28(8-6-14)20(31)27-16-3-1-15(2-4-16)21(23,24)25/h1-5,10-11,17,29-30H,6-9,12H2,(H,27,31)

InChIKey

DMTZGKUBPJHALY-UHFFFAOYSA-N

Compound name

4-[3-chloro-5-(2,3-dihydroxypropyl)pyridin-2-yl]-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-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]+	456.12962	202.5
[M+Na]+	478.11156	208.0
[M-H]-	454.11506	202.5
[M+NH4]+	473.15616	207.3
[M+K]+	494.08550	200.5
[M+H-H2O]+	438.11960	190.3
[M+HCOO]-	500.12054	207.8
[M+CH3COO]-	514.13619	227.2
[M+Na-2H]-	476.09701	201.2
[M]+	455.12179	197.8
[M]-	455.12289	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.12962

202.5

[M+Na]+

478.11156

208.0

[M-H]-

454.11506

202.5

[M+NH4]+

473.15616

207.3

[M+K]+

494.08550

200.5

[M+H-H2O]+

438.11960

190.3

[M+HCOO]-

500.12054

207.8

[M+CH3COO]-

514.13619

227.2

[M+Na-2H]-

476.09701

201.2

[M]+

455.12179

197.8

[M]-

455.12289

197.8

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

Us8921373, aab

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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