Beminafil (C25H24ClN3O3S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)CNC2=C3C4=CC=CC=C4SC3=NC(=N2)C5CCC(CC5)C(=O)O)Cl

InChI

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

InChIKey

KJJPAVCZQWWWMM-UHFFFAOYSA-N

Compound name

4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid

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]+	482.129956	210.1
[M+Na]+	504.111898	218.0
[M-H]-	480.115404	217.6
[M+NH4]+	499.156503	219.3
[M+K]+	520.085838	210.3
[M+H-H2O]+	464.119940	201.3
[M+HCOO]-	526.120881	216.7
[M+CH3COO]-	540.136531	217.6
[M+Na-2H]-	502.097346	209.5
[M]+	481.12213142	214.8
[M]-	481.12322858	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.129956

210.1

[M+Na]+

504.111898

218.0

[M-H]-

480.115404

217.6

[M+NH4]+

499.156503

219.3

[M+K]+

520.085838

210.3

[M+H-H2O]+

464.119940

201.3

[M+HCOO]-

526.120881

216.7

[M+CH3COO]-

540.136531

217.6

[M+Na-2H]-

502.097346

209.5

[M]+

481.12213142

214.8

[M]-

481.12322858

214.8

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

Beminafil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe