PubChemLite - Schembl4323952 (C20H17FN4O4S)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(C=CC(=C1)F)CN2CCN3C=C(C(=O)C(=C3C2=O)O)C4=NC=CS4

InChI

InChI=1S/C20H17FN4O4S/c1-22-18(28)13-8-12(21)3-2-11(13)9-25-6-5-24-10-14(19-23-4-7-30-19)16(26)17(27)15(24)20(25)29/h2-4,7-8,10,27H,5-6,9H2,1H3,(H,22,28)

InChIKey

QJYWKWIBXOWCML-UHFFFAOYSA-N

Compound name

5-fluoro-2-[[9-hydroxy-1,8-dioxo-7-(1,3-thiazol-2-yl)-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]-N-methylbenzamide

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]+	429.10274	198.3
[M+Na]+	451.08468	207.8
[M-H]-	427.08818	203.5
[M+NH4]+	446.12928	206.6
[M+K]+	467.05862	200.8
[M+H-H2O]+	411.09272	188.4
[M+HCOO]-	473.09366	209.5
[M+CH3COO]-	487.10931	206.6
[M+Na-2H]-	449.07013	196.0
[M]+	428.09491	200.0
[M]-	428.09601	200.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.10274

198.3

[M+Na]+

451.08468

207.8

[M-H]-

427.08818

203.5

[M+NH4]+

446.12928

206.6

[M+K]+

467.05862

200.8

[M+H-H2O]+

411.09272

188.4

[M+HCOO]-

473.09366

209.5

[M+CH3COO]-

487.10931

206.6

[M+Na-2H]-

449.07013

196.0

[M]+

428.09491

200.0

[M]-

428.09601

200.0

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

Schembl4323952

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe