PubChemLite - Chembl143824 (C21H21F3N6O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NC=C1)CNC(=O)CN2C(=CN=C(C2=O)NCC(C3=CC=CC=N3)(F)F)C)F

InChI

InChI=1S/C21H21F3N6O2/c1-13-6-8-25-15(18(13)22)10-27-17(31)11-30-14(2)9-28-19(20(30)32)29-12-21(23,24)16-5-3-4-7-26-16/h3-9H,10-12H2,1-2H3,(H,27,31)(H,28,29)

InChIKey

WOYBPRBUPLYTPY-UHFFFAOYSA-N

Compound name

2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[(3-fluoro-4-methylpyridin-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]+	447.17510	207.8
[M+Na]+	469.15704	215.9
[M-H]-	445.16054	209.0
[M+NH4]+	464.20164	210.6
[M+K]+	485.13098	208.1
[M+H-H2O]+	429.16508	192.7
[M+HCOO]-	491.16602	222.3
[M+CH3COO]-	505.18167	236.9
[M+Na-2H]-	467.14249	210.4
[M]+	446.16727	206.1
[M]-	446.16837	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.17510

207.8

[M+Na]+

469.15704

215.9

[M-H]-

445.16054

209.0

[M+NH4]+

464.20164

210.6

[M+K]+

485.13098

208.1

[M+H-H2O]+

429.16508

192.7

[M+HCOO]-

491.16602

222.3

[M+CH3COO]-

505.18167

236.9

[M+Na-2H]-

467.14249

210.4

[M]+

446.16727

206.1

[M]-

446.16837

206.1

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

Chembl143824

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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