PubChemLite - Chembl144422 (C27H23Cl2N3O2S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)C(=O)NC2=CC=CC=C2Cl)C3=CC=CC=C3S)C(=O)NC4=CC=CC=C4Cl

InChI

InChI=1S/C27H23Cl2N3O2S/c1-15-23(26(33)31-20-12-6-4-10-18(20)28)25(17-9-3-8-14-22(17)35)24(16(2)30-15)27(34)32-21-13-7-5-11-19(21)29/h3-14,25,30,35H,1-2H3,(H,31,33)(H,32,34)

InChIKey

JJINTTXXWNTCST-UHFFFAOYSA-N

Compound name

3-N,5-N-bis(2-chlorophenyl)-2,6-dimethyl-4-(2-sulfanylphenyl)-1,4-dihydropyridine-3,5-dicarboxamide

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]+	524.09608	220.3
[M+Na]+	546.07802	227.5
[M-H]-	522.08152	229.7
[M+NH4]+	541.12262	225.7
[M+K]+	562.05196	218.2
[M+H-H2O]+	506.08606	211.2
[M+HCOO]-	568.08700	225.0
[M+CH3COO]-	582.10265	226.9
[M+Na-2H]-	544.06347	216.9
[M]+	523.08825	224.1
[M]-	523.08935	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.09608

220.3

[M+Na]+

546.07802

227.5

[M-H]-

522.08152

229.7

[M+NH4]+

541.12262

225.7

[M+K]+

562.05196

218.2

[M+H-H2O]+

506.08606

211.2

[M+HCOO]-

568.08700

225.0

[M+CH3COO]-

582.10265

226.9

[M+Na-2H]-

544.06347

216.9

[M]+

523.08825

224.1

[M]-

523.08935

224.1

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

Chembl144422

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe