PubChemLite - Schembl4328925 (C19H17ClN4O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H17ClN4O5/c1-21-14(25)8-22-18(28)13-10-23-5-6-24(9-11-3-2-4-12(20)7-11)19(29)15(23)17(27)16(13)26/h2-7,10,27H,8-9H2,1H3,(H,21,25)(H,22,28)

InChIKey

DUJIXWZRWDLRGD-UHFFFAOYSA-N

Compound name

2-[(3-chlorophenyl)methyl]-9-hydroxy-N-[2-(methylamino)-2-oxoethyl]-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]+	417.09603	192.9
[M+Na]+	439.07797	202.2
[M-H]-	415.08147	197.5
[M+NH4]+	434.12257	201.3
[M+K]+	455.05191	196.5
[M+H-H2O]+	399.08601	183.8
[M+HCOO]-	461.08695	208.1
[M+CH3COO]-	475.10260	227.6
[M+Na-2H]-	437.06342	195.6
[M]+	416.08820	197.9
[M]-	416.08930	197.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.09603

192.9

[M+Na]+

439.07797

202.2

[M-H]-

415.08147

197.5

[M+NH4]+

434.12257

201.3

[M+K]+

455.05191

196.5

[M+H-H2O]+

399.08601

183.8

[M+HCOO]-

461.08695

208.1

[M+CH3COO]-

475.10260

227.6

[M+Na-2H]-

437.06342

195.6

[M]+

416.08820

197.9

[M]-

416.08930

197.9

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

Schembl4328925

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe