PubChemLite - Schembl4324994 (C19H15ClFN3O5S2)

Structural Information

Molecular Formula

SMILES

C1CN(C(=O)C2=C(C(=O)C(=CN21)NS(=O)(=O)C3=CC=CS3)O)CC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C19H15ClFN3O5S2/c20-12-8-11(3-4-13(12)21)9-24-6-5-23-10-14(17(25)18(26)16(23)19(24)27)22-31(28,29)15-2-1-7-30-15/h1-4,7-8,10,22,26H,5-6,9H2

InChIKey

WPUPGRDKBSCAOC-UHFFFAOYSA-N

Compound name

N-[2-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]thiophene-2-sulfonamide

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]+	484.01985	205.3
[M+Na]+	506.00179	215.7
[M-H]-	482.00529	211.4
[M+NH4]+	501.04639	213.9
[M+K]+	521.97573	207.7
[M+H-H2O]+	466.00983	198.3
[M+HCOO]-	528.01077	208.4
[M+CH3COO]-	542.02642	213.3
[M+Na-2H]-	503.98724	205.4
[M]+	483.01202	210.3
[M]-	483.01312	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.01985

205.3

[M+Na]+

506.00179

215.7

[M-H]-

482.00529

211.4

[M+NH4]+

501.04639

213.9

[M+K]+

521.97573

207.7

[M+H-H2O]+

466.00983

198.3

[M+HCOO]-

528.01077

208.4

[M+CH3COO]-

542.02642

213.3

[M+Na-2H]-

503.98724

205.4

[M]+

483.01202

210.3

[M]-

483.01312

210.3

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

Schembl4324994

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe