PubChemLite - Schembl7481994 (C19H15N5O6S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CCNC2=NN=C(S2)NC(=O)C3=CC4=C(C=C3)C(=O)OC4=O)S(=O)(=O)N

InChI

InChI=1S/C19H15N5O6S2/c20-32(28,29)12-4-1-10(2-5-12)7-8-21-18-23-24-19(31-18)22-15(25)11-3-6-13-14(9-11)17(27)30-16(13)26/h1-6,9H,7-8H2,(H,21,23)(H2,20,28,29)(H,22,24,25)

InChIKey

PZUOZQZNTYFKMK-UHFFFAOYSA-N

Compound name

1,3-dioxo-N-[5-[2-(4-sulfamoylphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]-2-benzofuran-5-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]+	474.05368	205.7
[M+Na]+	496.03562	213.6
[M-H]-	472.03912	214.9
[M+NH4]+	491.08022	213.7
[M+K]+	512.00956	209.3
[M+H-H2O]+	456.04366	199.6
[M+HCOO]-	518.04460	218.2
[M+CH3COO]-	532.06025	235.2
[M+Na-2H]-	494.02107	208.1
[M]+	473.04585	211.0
[M]-	473.04695	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.05368

205.7

[M+Na]+

496.03562

213.6

[M-H]-

472.03912

214.9

[M+NH4]+

491.08022

213.7

[M+K]+

512.00956

209.3

[M+H-H2O]+

456.04366

199.6

[M+HCOO]-

518.04460

218.2

[M+CH3COO]-

532.06025

235.2

[M+Na-2H]-

494.02107

208.1

[M]+

473.04585

211.0

[M]-

473.04695

211.0

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

Schembl7481994

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe