PubChemLite - Schembl14129752 (C18H15ClFN3O5)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=CN2C(=CN(C(=O)C2=C(C1=O)O)CC3=CC(=C(C=C3)F)Cl)CO

InChI

InChI=1S/C18H15ClFN3O5/c1-21-17(27)11-7-23-10(8-24)6-22(18(28)14(23)16(26)15(11)25)5-9-2-3-13(20)12(19)4-9/h2-4,6-7,24,26H,5,8H2,1H3,(H,21,27)

InChIKey

XLGBKRPDJPYDRK-UHFFFAOYSA-N

Compound name

2-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-4-(hydroxymethyl)-N-methyl-1,8-dioxopyrido[1,2-a]pyrazine-7-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]+	408.07570	189.5
[M+Na]+	430.05764	201.5
[M-H]-	406.06114	192.2
[M+NH4]+	425.10224	198.6
[M+K]+	446.03158	194.8
[M+H-H2O]+	390.06568	180.3
[M+HCOO]-	452.06662	202.2
[M+CH3COO]-	466.08227	222.9
[M+Na-2H]-	428.04309	190.6
[M]+	407.06787	194.2
[M]-	407.06897	194.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.07570

189.5

[M+Na]+

430.05764

201.5

[M-H]-

406.06114

192.2

[M+NH4]+

425.10224

198.6

[M+K]+

446.03158

194.8

[M+H-H2O]+

390.06568

180.3

[M+HCOO]-

452.06662

202.2

[M+CH3COO]-

466.08227

222.9

[M+Na-2H]-

428.04309

190.6

[M]+

407.06787

194.2

[M]-

407.06897

194.2

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

Schembl14129752

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe