PubChemLite - 160857-59-0 (C21H22ClN5O4S)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NN2CCC(=CC2)C(=O)N/N=C/C3=CC=C(C=C3)Cl

InChI

InChI=1S/C21H22ClN5O4S/c1-15(28)24-19-6-8-20(9-7-19)32(30,31)26-27-12-10-17(11-13-27)21(29)25-23-14-16-2-4-18(22)5-3-16/h2-10,14,26H,11-13H2,1H3,(H,24,28)(H,25,29)/b23-14+

InChIKey

VLCYWNHIWSBXCL-OEAKJJBVSA-N

Compound name

1-[(4-acetamidophenyl)sulfonylamino]-N-[(E)-(4-chlorophenyl)methylideneamino]-3,6-dihydro-2H-pyridine-4-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]+	476.11538	207.6
[M+Na]+	498.09732	211.1
[M-H]-	474.10082	216.3
[M+NH4]+	493.14192	214.0
[M+K]+	514.07126	205.4
[M+H-H2O]+	458.10536	197.7
[M+HCOO]-	520.10630	220.7
[M+CH3COO]-	534.12195	240.8
[M+Na-2H]-	496.08277	210.7
[M]+	475.10755	209.2
[M]-	475.10865	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.11538

207.6

[M+Na]+

498.09732

211.1

[M-H]-

474.10082

216.3

[M+NH4]+

493.14192

214.0

[M+K]+

514.07126

205.4

[M+H-H2O]+

458.10536

197.7

[M+HCOO]-

520.10630

220.7

[M+CH3COO]-

534.12195

240.8

[M+Na-2H]-

496.08277

210.7

[M]+

475.10755

209.2

[M]-

475.10865

209.2

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

160857-59-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe