Schembl4335982 (C19H18ClN3O6S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)CCNC(=O)C1=CN2C=CN(C(=O)C2=C(C1=O)O)CC3=CC(=CC=C3)Cl

InChI

InChI=1S/C19H18ClN3O6S/c1-30(28,29)8-5-21-18(26)14-11-22-6-7-23(10-12-3-2-4-13(20)9-12)19(27)15(22)17(25)16(14)24/h2-4,6-7,9,11,25H,5,8,10H2,1H3,(H,21,26)

InChIKey

OXPJRWTVNNRFME-UHFFFAOYSA-N

Compound name

2-[(3-chlorophenyl)methyl]-9-hydroxy-N-(2-methylsulfonylethyl)-1,8-dioxopyrido[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]+	452.067776	199.1
[M+Na]+	474.049718	209.2
[M-H]-	450.053224	203.8
[M+NH4]+	469.094323	206.9
[M+K]+	490.023658	202.8
[M+H-H2O]+	434.057760	191.2
[M+HCOO]-	496.058701	208.0
[M+CH3COO]-	510.074351	227.5
[M+Na-2H]-	472.035166	202.1
[M]+	451.05995142	207.6
[M]-	451.06104858	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.067776

199.1

[M+Na]+

474.049718

209.2

[M-H]-

450.053224

203.8

[M+NH4]+

469.094323

206.9

[M+K]+

490.023658

202.8

[M+H-H2O]+

434.057760

191.2

[M+HCOO]-

496.058701

208.0

[M+CH3COO]-

510.074351

227.5

[M+Na-2H]-

472.035166

202.1

[M]+

451.05995142

207.6

[M]-

451.06104858

207.6

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

Schembl4335982

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe