PubChemLite - Nsc646808 (C14H11ClN6O6S2)

Structural Information

Molecular Formula

SMILES

C1=CN=CC=C1C(=O)NNC(=O)C2=NS(=O)(=O)C3=CC(=C(C=C3N2)Cl)S(=O)(=O)N

InChI

InChI=1S/C14H11ClN6O6S2/c15-8-5-9-11(6-10(8)28(16,24)25)29(26,27)21-12(18-9)14(23)20-19-13(22)7-1-3-17-4-2-7/h1-6H,(H,18,21)(H,19,22)(H,20,23)(H2,16,24,25)

InChIKey

VVGDUPPOWPYSED-UHFFFAOYSA-N

Compound name

6-chloro-1,1-dioxo-3-[(pyridine-4-carbonylamino)carbamoyl]-4H-1lambda6,2,4-benzothiadiazine-7-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]+	458.99428	189.6
[M+Na]+	480.97622	197.4
[M-H]-	456.97972	191.3
[M+NH4]+	476.02082	196.2
[M+K]+	496.95016	190.9
[M+H-H2O]+	440.98426	183.8
[M+HCOO]-	502.98520	192.9
[M+CH3COO]-	517.00085	226.5
[M+Na-2H]-	478.96167	197.8
[M]+	457.98645	192.3
[M]-	457.98755	192.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.99428

189.6

[M+Na]+

480.97622

197.4

[M-H]-

456.97972

191.3

[M+NH4]+

476.02082

196.2

[M+K]+

496.95016

190.9

[M+H-H2O]+

440.98426

183.8

[M+HCOO]-

502.98520

192.9

[M+CH3COO]-

517.00085

226.5

[M+Na-2H]-

478.96167

197.8

[M]+

457.98645

192.3

[M]-

457.98755

192.3

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

Nsc646808

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe