PubChemLite - Schembl4335962 (C21H17ClFN3O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H17ClFN3O5S/c22-15-10-13(6-7-16(15)23)11-26-9-8-25-12-17(19(27)20(28)18(25)21(26)29)24-32(30,31)14-4-2-1-3-5-14/h1-7,10,12,24,28H,8-9,11H2

InChIKey

IWRVCUXFCGWZHR-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]benzenesulfonamide

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]+	478.06343	206.5
[M+Na]+	500.04537	216.3
[M-H]-	476.04887	212.3
[M+NH4]+	495.08997	212.8
[M+K]+	516.01931	208.6
[M+H-H2O]+	460.05341	196.3
[M+HCOO]-	522.05435	212.8
[M+CH3COO]-	536.07000	232.5
[M+Na-2H]-	498.03082	208.7
[M]+	477.05560	210.0
[M]-	477.05670	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.06343

206.5

[M+Na]+

500.04537

216.3

[M-H]-

476.04887

212.3

[M+NH4]+

495.08997

212.8

[M+K]+

516.01931

208.6

[M+H-H2O]+

460.05341

196.3

[M+HCOO]-

522.05435

212.8

[M+CH3COO]-

536.07000

232.5

[M+Na-2H]-

498.03082

208.7

[M]+

477.05560

210.0

[M]-

477.05670

210.0

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

Schembl4335962

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe