PubChemLite - Us8921373, aac (C21H20Cl2F3N3O3)

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)Cl

InChI

InChI=1S/C21H20Cl2F3N3O3/c22-17-9-14(1-2-16(17)21(24,25)26)28-20(32)29-5-3-13(4-6-29)19-18(23)8-12(10-27-19)7-15(31)11-30/h1-3,8-10,15,30-31H,4-7,11H2,(H,28,32)

InChIKey

XRTGOKOICCLLQT-UHFFFAOYSA-N

Compound name

4-[3-chloro-5-(2,3-dihydroxypropyl)pyridin-2-yl]-N-[3-chloro-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]+	490.09065	205.4
[M+Na]+	512.07259	212.1
[M-H]-	488.07609	205.2
[M+NH4]+	507.11719	209.8
[M+K]+	528.04653	203.9
[M+H-H2O]+	472.08063	194.0
[M+HCOO]-	534.08157	205.9
[M+CH3COO]-	548.09722	232.2
[M+Na-2H]-	510.05804	203.0
[M]+	489.08282	202.9
[M]-	489.08392	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.09065

205.4

[M+Na]+

512.07259

212.1

[M-H]-

488.07609

205.2

[M+NH4]+

507.11719

209.8

[M+K]+

528.04653

203.9

[M+H-H2O]+

472.08063

194.0

[M+HCOO]-

534.08157

205.9

[M+CH3COO]-

548.09722

232.2

[M+Na-2H]-

510.05804

203.0

[M]+

489.08282

202.9

[M]-

489.08392

202.9

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

Us8921373, aac

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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