PubChemLite - Chembl247554 (C27H25ClN4O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H25ClN4O3S/c1-31(16-24(33)19-5-3-4-18(10-19)12-29)14-21-11-22-25(34)23(15-32(2)27(22)36-21)26(35)30-13-17-6-8-20(28)9-7-17/h3-11,15,24,33H,13-14,16H2,1-2H3,(H,30,35)

InChIKey

HBEJHAUYAXENEH-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-[[[2-(3-cyanophenyl)-2-hydroxyethyl]-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]+	521.14088	236.0
[M+Na]+	543.12282	246.0
[M-H]-	519.12632	243.3
[M+NH4]+	538.16742	243.0
[M+K]+	559.09676	236.9
[M+H-H2O]+	503.13086	220.7
[M+HCOO]-	565.13180	244.6
[M+CH3COO]-	579.14745	241.6
[M+Na-2H]-	541.10827	231.7
[M]+	520.13305	238.4
[M]-	520.13415	238.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.14088

236.0

[M+Na]+

543.12282

246.0

[M-H]-

519.12632

243.3

[M+NH4]+

538.16742

243.0

[M+K]+

559.09676

236.9

[M+H-H2O]+

503.13086

220.7

[M+HCOO]-

565.13180

244.6

[M+CH3COO]-

579.14745

241.6

[M+Na-2H]-

541.10827

231.7

[M]+

520.13305

238.4

[M]-

520.13415

238.4

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

Chembl247554

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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