PubChemLite - Bknlrjhsyirvoh-uhfffaoysa-n (C21H21Cl2N3O5S)

Structural Information

Molecular Formula

SMILES

CN(CC1=CC(=C(C=C1)Cl)Cl)C(=O)C2=C(C(=O)N(C2)CCC3=CC=C(C=C3)S(=O)(=O)N)O

InChI

InChI=1S/C21H21Cl2N3O5S/c1-25(11-14-4-7-17(22)18(23)10-14)20(28)16-12-26(21(29)19(16)27)9-8-13-2-5-15(6-3-13)32(24,30)31/h2-7,10,27H,8-9,11-12H2,1H3,(H2,24,30,31)

InChIKey

BKNLRJHSYIRVOH-UHFFFAOYSA-N

Compound name

N-[(3,4-dichlorophenyl)methyl]-4-hydroxy-N-methyl-5-oxo-1-[2-(4-sulfamoylphenyl)ethyl]-2H-pyrrole-3-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]+	498.06518	212.9
[M+Na]+	520.04712	220.7
[M-H]-	496.05062	221.5
[M+NH4]+	515.09172	221.6
[M+K]+	536.02106	214.6
[M+H-H2O]+	480.05516	206.2
[M+HCOO]-	542.05610	219.2
[M+CH3COO]-	556.07175	238.5
[M+Na-2H]-	518.03257	209.1
[M]+	497.05735	220.2
[M]-	497.05845	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.06518

212.9

[M+Na]+

520.04712

220.7

[M-H]-

496.05062

221.5

[M+NH4]+

515.09172

221.6

[M+K]+

536.02106

214.6

[M+H-H2O]+

480.05516

206.2

[M+HCOO]-

542.05610

219.2

[M+CH3COO]-

556.07175

238.5

[M+Na-2H]-

518.03257

209.1

[M]+

497.05735

220.2

[M]-

497.05845

220.2

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

Bknlrjhsyirvoh-uhfffaoysa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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