PubChemLite - Chembl248362 (C25H24ClN3O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H24ClN3O3S/c1-29-15-21(24(32)28-12-16-7-9-18(26)10-8-16)23(31)20-11-19(33-25(20)29)13-27-14-22(30)17-5-3-2-4-6-17/h2-11,15,22,27,30H,12-14H2,1H3,(H,28,32)

InChIKey

RSGBQWPTYLNRRB-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-phenylethyl)amino]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]+	482.12996	212.7
[M+Na]+	504.11190	220.5
[M-H]-	480.11540	221.4
[M+NH4]+	499.15650	222.0
[M+K]+	520.08584	212.4
[M+H-H2O]+	464.11994	204.3
[M+HCOO]-	526.12088	225.2
[M+CH3COO]-	540.13653	220.9
[M+Na-2H]-	502.09735	212.1
[M]+	481.12213	219.8
[M]-	481.12323	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.12996

212.7

[M+Na]+

504.11190

220.5

[M-H]-

480.11540

221.4

[M+NH4]+

499.15650

222.0

[M+K]+

520.08584

212.4

[M+H-H2O]+

464.11994

204.3

[M+HCOO]-

526.12088

225.2

[M+CH3COO]-

540.13653

220.9

[M+Na-2H]-

502.09735

212.1

[M]+

481.12213

219.8

[M]-

481.12323

219.8

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

Chembl248362

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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