PubChemLite - Schembl4884178 (C24H20ClFN4O6S2)

Structural Information

Molecular Formula

SMILES

CC1(C(=O)C(=C(C2=CC=CN21)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)CC5=CC(=C(C=C5)F)Cl

InChI

InChI=1S/C24H20ClFN4O6S2/c1-24(12-13-5-7-16(26)15(25)10-13)22(32)20(21(31)18-4-3-9-30(18)24)23-27-17-8-6-14(28-37(2,33)34)11-19(17)38(35,36)29-23/h3-11,28,31H,12H2,1-2H3,(H,27,29)

InChIKey

ZBHAVDPDBACOGB-UHFFFAOYSA-N

Compound name

N-[3-[5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-5-methyl-6-oxoindolizin-7-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide

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]+	579.05698	223.0
[M+Na]+	601.03892	234.4
[M-H]-	577.04242	227.1
[M+NH4]+	596.08352	230.4
[M+K]+	617.01286	226.7
[M+H-H2O]+	561.04696	216.5
[M+HCOO]-	623.04790	221.8
[M+CH3COO]-	637.06355	229.2
[M+Na-2H]-	599.02437	227.9
[M]+	578.04915	230.1
[M]-	578.05025	230.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.05698

223.0

[M+Na]+

601.03892

234.4

[M-H]-

577.04242

227.1

[M+NH4]+

596.08352

230.4

[M+K]+

617.01286

226.7

[M+H-H2O]+

561.04696

216.5

[M+HCOO]-

623.04790

221.8

[M+CH3COO]-

637.06355

229.2

[M+Na-2H]-

599.02437

227.9

[M]+

578.04915

230.1

[M]-

578.05025

230.1

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

Schembl4884178

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe