PubChemLite - Schembl6363718 (C24H25ClN4O3S)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=C1SC(=C2)CN(C)CC(C3=CC=CN3)O)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C24H25ClN4O3S/c1-28(14-21(30)20-4-3-9-26-20)12-17-10-18-22(31)19(13-29(2)24(18)33-17)23(32)27-11-15-5-7-16(25)8-6-15/h3-10,13,21,26,30H,11-12,14H2,1-2H3,(H,27,32)

InChIKey

PFYDIXSZDNVNMK-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-[[[2-hydroxy-2-(1H-pyrrol-2-yl)ethyl]-methylamino]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]+	485.14086	214.1
[M+Na]+	507.12280	221.8
[M-H]-	483.12630	222.6
[M+NH4]+	502.16740	224.0
[M+K]+	523.09674	215.1
[M+H-H2O]+	467.13084	206.6
[M+HCOO]-	529.13178	225.7
[M+CH3COO]-	543.14743	222.4
[M+Na-2H]-	505.10825	210.5
[M]+	484.13303	221.9
[M]-	484.13413	221.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.14086

214.1

[M+Na]+

507.12280

221.8

[M-H]-

483.12630

222.6

[M+NH4]+

502.16740

224.0

[M+K]+

523.09674

215.1

[M+H-H2O]+

467.13084

206.6

[M+HCOO]-

529.13178

225.7

[M+CH3COO]-

543.14743

222.4

[M+Na-2H]-

505.10825

210.5

[M]+

484.13303

221.9

[M]-

484.13413

221.9

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

Schembl6363718

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe