PubChemLite - Chembl37251 (C24H22N6O3S)

Structural Information

Molecular Formula

SMILES

CC1=NN(C(=C1)C(=O)NC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)N)C4=CC=CC(=C4)C(=N)N

InChI

InChI=1S/C24H22N6O3S/c1-15-13-21(30(29-15)19-6-4-5-17(14-19)23(25)26)24(31)28-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(27,32)33/h2-14H,1H3,(H3,25,26)(H,28,31)(H2,27,32,33)

InChIKey

APFKCRTWNKCURW-UHFFFAOYSA-N

Compound name

2-(3-carbamimidoylphenyl)-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-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]+	475.15468	208.9
[M+Na]+	497.13662	219.1
[M+NH4]+	492.18122	212.8
[M+K]+	513.11056	214.7
[M-H]-	473.14012	215.4
[M+Na-2H]-	495.12207	217.8
[M]+	474.14685	212.2
[M]-	474.14795	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.15468

208.9

[M+Na]+

497.13662

219.1

[M+NH4]+

492.18122

212.8

[M+K]+

513.11056

214.7

[M-H]-

473.14012

215.4

[M+Na-2H]-

495.12207

217.8

[M]+

474.14685

212.2

[M]-

474.14795

212.2

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

Chembl37251

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe