PubChemLite - Schembl1046358 (C22H22Cl2N2O5S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)NS(=O)(=O)CN1C=C(C(=O)C2=C1C=CC(=C2)CC3=C(C(=CC=C3)Cl)Cl)C(=O)O

InChI

InChI=1S/C22H22Cl2N2O5S/c1-22(2,3)25-32(30,31)12-26-11-16(21(28)29)20(27)15-10-13(7-8-18(15)26)9-14-5-4-6-17(23)19(14)24/h4-8,10-11,25H,9,12H2,1-3H3,(H,28,29)

InChIKey

WSBDZPUZVNFAFH-UHFFFAOYSA-N

Compound name

1-(tert-butylsulfamoylmethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid

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]+	497.06993	209.8
[M+Na]+	519.05187	219.0
[M-H]-	495.05537	215.1
[M+NH4]+	514.09647	218.0
[M+K]+	535.02581	212.4
[M+H-H2O]+	479.05991	203.6
[M+HCOO]-	541.06085	212.4
[M+CH3COO]-	555.07650	235.8
[M+Na-2H]-	517.03732	211.9
[M]+	496.06210	219.1
[M]-	496.06320	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.06993

209.8

[M+Na]+

519.05187

219.0

[M-H]-

495.05537

215.1

[M+NH4]+

514.09647

218.0

[M+K]+

535.02581

212.4

[M+H-H2O]+

479.05991

203.6

[M+HCOO]-

541.06085

212.4

[M+CH3COO]-

555.07650

235.8

[M+Na-2H]-

517.03732

211.9

[M]+

496.06210

219.1

[M]-

496.06320

219.1

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

Schembl1046358

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe