PubChemLite - Schembl4332762 (C19H20Cl2N2O5S)

Structural Information

Molecular Formula

SMILES

CC(C)S(=O)(=O)CC1=CC(=O)C(=C2N1CCN(C2=O)CC3=CC(=C(C=C3)Cl)Cl)O

InChI

InChI=1S/C19H20Cl2N2O5S/c1-11(2)29(27,28)10-13-8-16(24)18(25)17-19(26)22(5-6-23(13)17)9-12-3-4-14(20)15(21)7-12/h3-4,7-8,11,25H,5-6,9-10H2,1-2H3

InChIKey

BUBXIWRNBGVHMU-UHFFFAOYSA-N

Compound name

2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-6-(propan-2-ylsulfonylmethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

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]+	459.05428	197.0
[M+Na]+	481.03622	207.0
[M-H]-	457.03972	200.8
[M+NH4]+	476.08082	205.8
[M+K]+	497.01016	200.5
[M+H-H2O]+	441.04426	190.7
[M+HCOO]-	503.04520	197.0
[M+CH3COO]-	517.06085	227.0
[M+Na-2H]-	479.02167	196.1
[M]+	458.04645	204.5
[M]-	458.04755	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.05428

197.0

[M+Na]+

481.03622

207.0

[M-H]-

457.03972

200.8

[M+NH4]+

476.08082

205.8

[M+K]+

497.01016

200.5

[M+H-H2O]+

441.04426

190.7

[M+HCOO]-

503.04520

197.0

[M+CH3COO]-

517.06085

227.0

[M+Na-2H]-

479.02167

196.1

[M]+

458.04645

204.5

[M]-

458.04755

204.5

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

Schembl4332762

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe