PubChemLite - Schembl6364276 (C24H23Cl2N3O4S)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=C1SC(=C2)CN(C)CC(C3=CC=C(O3)Cl)O)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C24H23Cl2N3O4S/c1-28(13-19(30)20-7-8-21(26)33-20)11-16-9-17-22(31)18(12-29(2)24(17)34-16)23(32)27-10-14-3-5-15(25)6-4-14/h3-9,12,19,30H,10-11,13H2,1-2H3,(H,27,32)

InChIKey

RVNPPGGOZXHMPI-UHFFFAOYSA-N

Compound name

2-[[[2-(5-chlorofuran-2-yl)-2-hydroxyethyl]-methylamino]methyl]-N-[(4-chlorophenyl)methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-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]+	520.08588	223.8
[M+Na]+	542.06782	232.9
[M-H]-	518.07132	235.2
[M+NH4]+	537.11242	233.8
[M+K]+	558.04176	228.0
[M+H-H2O]+	502.07586	217.6
[M+HCOO]-	564.07680	232.3
[M+CH3COO]-	578.09245	232.6
[M+Na-2H]-	540.05327	219.4
[M]+	519.07805	236.5
[M]-	519.07915	236.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.08588

223.8

[M+Na]+

542.06782

232.9

[M-H]-

518.07132

235.2

[M+NH4]+

537.11242

233.8

[M+K]+

558.04176

228.0

[M+H-H2O]+

502.07586

217.6

[M+HCOO]-

564.07680

232.3

[M+CH3COO]-

578.09245

232.6

[M+Na-2H]-

540.05327

219.4

[M]+

519.07805

236.5

[M]-

519.07915

236.5

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

Schembl6364276

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe