PubChemLite - 2-(6-chloro-3-{[2,2-difluoro-2-(1-oxido-2-pyridinyl)ethyl]amino}-2-oxo-1(2h)-pyrazinyl)-n-[(2-fluorophenyl)methyl]acetamide (C20H17ClF3N5O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)CNC(=O)CN2C(=CN=C(C2=O)NCC(C3=CC=CC=[N+]3[O-])(F)F)Cl)F

InChI

InChI=1S/C20H17ClF3N5O3/c21-16-10-26-18(27-12-20(23,24)15-7-3-4-8-29(15)32)19(31)28(16)11-17(30)25-9-13-5-1-2-6-14(13)22/h1-8,10H,9,11-12H2,(H,25,30)(H,26,27)

InChIKey

ZIGSBBKEPNQXRG-UHFFFAOYSA-N

Compound name

2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(2-fluorophenyl)methyl]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]+	468.10448	203.7
[M+Na]+	490.08642	210.7
[M-H]-	466.08992	204.4
[M+NH4]+	485.13102	206.5
[M+K]+	506.06036	197.7
[M+H-H2O]+	450.09446	194.3
[M+HCOO]-	512.09540	214.4
[M+CH3COO]-	526.11105	226.1
[M+Na-2H]-	488.07187	209.0
[M]+	467.09665	200.8
[M]-	467.09775	200.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.10448

203.7

[M+Na]+

490.08642

210.7

[M-H]-

466.08992

204.4

[M+NH4]+

485.13102

206.5

[M+K]+

506.06036

197.7

[M+H-H2O]+

450.09446

194.3

[M+HCOO]-

512.09540

214.4

[M+CH3COO]-

526.11105

226.1

[M+Na-2H]-

488.07187

209.0

[M]+

467.09665

200.8

[M]-

467.09775

200.8

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

2-(6-chloro-3-{[2,2-difluoro-2-(1-oxido-2-pyridinyl)ethyl]amino}-2-oxo-1(2h)-pyrazinyl)-n-[(2-fluorophenyl)methyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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