PubChemLite - Nsc687778 (C24H16Cl2N4O5S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)NN3C=NC4=C(C3=O)C=C(C=C4)S(=O)(=O)NC5=C(C=CC=C5Cl)Cl

InChI

InChI=1S/C24H16Cl2N4O5S2/c25-20-6-3-7-21(26)23(20)28-36(32,33)18-10-11-22-19(13-18)24(31)30(14-27-22)29-37(34,35)17-9-8-15-4-1-2-5-16(15)12-17/h1-14,28-29H

InChIKey

MNMWSQRTWJKIHY-UHFFFAOYSA-N

Compound name

N-(2,6-dichlorophenyl)-3-(naphthalen-2-ylsulfonylamino)-4-oxoquinazoline-6-sulfonamide

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]+	575.00118	223.2
[M+Na]+	596.98312	234.1
[M-H]-	572.98662	231.7
[M+NH4]+	592.02772	227.6
[M+K]+	612.95706	226.2
[M+H-H2O]+	556.99116	214.9
[M+HCOO]-	618.99210	224.8
[M+CH3COO]-	633.00775	230.1
[M+Na-2H]-	594.96857	233.4
[M]+	573.99335	232.9
[M]-	573.99445	232.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.00118

223.2

[M+Na]+

596.98312

234.1

[M-H]-

572.98662

231.7

[M+NH4]+

592.02772

227.6

[M+K]+

612.95706

226.2

[M+H-H2O]+

556.99116

214.9

[M+HCOO]-

618.99210

224.8

[M+CH3COO]-

633.00775

230.1

[M+Na-2H]-

594.96857

233.4

[M]+

573.99335

232.9

[M]-

573.99445

232.9

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

Nsc687778

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe