PubChemLite - Bms-903452 (C21H19Cl2FN4O4S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1=CC(=C(C=C1)N2C=C(C(=CC2=O)OC3CCN(CC3)C4=NC=C(C=N4)Cl)Cl)F

InChI

InChI=1S/C21H19Cl2FN4O4S/c1-33(30,31)15-2-3-18(17(24)8-15)28-12-16(23)19(9-20(28)29)32-14-4-6-27(7-5-14)21-25-10-13(22)11-26-21/h2-3,8-12,14H,4-7H2,1H3

InChIKey

OGIAVRWXUPYGGC-UHFFFAOYSA-N

Compound name

5-chloro-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1-(2-fluoro-4-methylsulfonylphenyl)pyridin-2-one

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]+	513.05608	212.7
[M+Na]+	535.03802	222.8
[M-H]-	511.04152	218.6
[M+NH4]+	530.08262	215.3
[M+K]+	551.01196	214.8
[M+H-H2O]+	495.04606	200.2
[M+HCOO]-	557.04700	211.5
[M+CH3COO]-	571.06265	219.2
[M+Na-2H]-	533.02347	211.3
[M]+	512.04825	216.6
[M]-	512.04935	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.05608

212.7

[M+Na]+

535.03802

222.8

[M-H]-

511.04152

218.6

[M+NH4]+

530.08262

215.3

[M+K]+

551.01196

214.8

[M+H-H2O]+

495.04606

200.2

[M+HCOO]-

557.04700

211.5

[M+CH3COO]-

571.06265

219.2

[M+Na-2H]-

533.02347

211.3

[M]+

512.04825

216.6

[M]-

512.04935

216.6

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

Bms-903452

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe