PubChemLite - Dpoc-4088 (C19H16ClF3N6O2)

Structural Information

Molecular Formula

SMILES

C1=CC=NC(=C1)C(CNC2=NC=C(N(C2=O)CC(=O)NCC3=C(C=CC=N3)F)Cl)(F)F

InChI

InChI=1S/C19H16ClF3N6O2/c20-15-9-27-17(28-11-19(22,23)14-5-1-2-6-25-14)18(31)29(15)10-16(30)26-8-13-12(21)4-3-7-24-13/h1-7,9H,8,10-11H2,(H,26,30)(H,27,28)

InChIKey

AATHXZYXWMKUFC-UHFFFAOYSA-N

Compound name

2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoropyridin-2-yl)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]+	453.10481	201.4
[M+Na]+	475.08675	210.1
[M-H]-	451.09025	202.2
[M+NH4]+	470.13135	204.5
[M+K]+	491.06069	201.4
[M+H-H2O]+	435.09479	186.5
[M+HCOO]-	497.09573	212.0
[M+CH3COO]-	511.11138	233.1
[M+Na-2H]-	473.07220	205.5
[M]+	452.09698	201.0
[M]-	452.09808	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.10481

201.4

[M+Na]+

475.08675

210.1

[M-H]-

451.09025

202.2

[M+NH4]+

470.13135

204.5

[M+K]+

491.06069

201.4

[M+H-H2O]+

435.09479

186.5

[M+HCOO]-

497.09573

212.0

[M+CH3COO]-

511.11138

233.1

[M+Na-2H]-

473.07220

205.5

[M]+

452.09698

201.0

[M]-

452.09808

201.0

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

Dpoc-4088

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe