PubChemLite - Schembl4328267 (C24H22FN3O6S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1=CC=C(C=C1)CNC(=O)C2=CN3CCN(C(=O)C3=C(C2=O)O)CC4=CC=C(C=C4)F

InChI

InChI=1S/C24H22FN3O6S/c1-35(33,34)18-8-4-15(5-9-18)12-26-23(31)19-14-27-10-11-28(13-16-2-6-17(25)7-3-16)24(32)20(27)22(30)21(19)29/h2-9,14,30H,10-13H2,1H3,(H,26,31)

InChIKey

VCGQQXYAOOFZPW-UHFFFAOYSA-N

Compound name

2-[(4-fluorophenyl)methyl]-9-hydroxy-N-[(4-methylsulfonylphenyl)methyl]-1,8-dioxo-3,4-dihydropyrido[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]+	500.12862	215.6
[M+Na]+	522.11056	222.8
[M-H]-	498.11406	220.8
[M+NH4]+	517.15516	219.5
[M+K]+	538.08450	216.4
[M+H-H2O]+	482.11860	204.3
[M+HCOO]-	544.11954	224.5
[M+CH3COO]-	558.13519	239.8
[M+Na-2H]-	520.09601	216.2
[M]+	499.12079	217.5
[M]-	499.12189	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.12862

215.6

[M+Na]+

522.11056

222.8

[M-H]-

498.11406

220.8

[M+NH4]+

517.15516

219.5

[M+K]+

538.08450

216.4

[M+H-H2O]+

482.11860

204.3

[M+HCOO]-

544.11954

224.5

[M+CH3COO]-

558.13519

239.8

[M+Na-2H]-

520.09601

216.2

[M]+

499.12079

217.5

[M]-

499.12189

217.5

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

Schembl4328267

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe