PubChemLite - Nsc620470 (C24H21ClN6O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=C(N=CC=C3)NC4=CC(=CC=C4)Cl)C

InChI

InChI=1S/C24H21ClN6O3S/c1-15-13-16(2)28-24(27-15)31-35(33,34)20-10-8-18(9-11-20)30-23(32)21-7-4-12-26-22(21)29-19-6-3-5-17(25)14-19/h3-14H,1-2H3,(H,26,29)(H,30,32)(H,27,28,31)

InChIKey

JZXRHPHGADAHCA-UHFFFAOYSA-N

Compound name

2-(3-chloroanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]pyridine-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]+	509.11571	217.4
[M+Na]+	531.09765	224.8
[M-H]-	507.10115	226.6
[M+NH4]+	526.14225	219.6
[M+K]+	547.07159	216.4
[M+H-H2O]+	491.10569	205.5
[M+HCOO]-	553.10663	228.7
[M+CH3COO]-	567.12228	224.1
[M+Na-2H]-	529.08310	222.1
[M]+	508.10788	221.2
[M]-	508.10898	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.11571

217.4

[M+Na]+

531.09765

224.8

[M-H]-

507.10115

226.6

[M+NH4]+

526.14225

219.6

[M+K]+

547.07159

216.4

[M+H-H2O]+

491.10569

205.5

[M+HCOO]-

553.10663

228.7

[M+CH3COO]-

567.12228

224.1

[M+Na-2H]-

529.08310

222.1

[M]+

508.10788

221.2

[M]-

508.10898

221.2

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

Nsc620470

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe