PubChemLite - Gsk575594a (C24H23F2N3O3S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1=CC(=C(C=C1)C2=CC=C(C=C2)F)C(=O)N3CCN(CC3)C4=C(C=C(C=C4)N)F

InChI

InChI=1S/C24H23F2N3O3S/c1-33(31,32)19-7-8-20(16-2-4-17(25)5-3-16)21(15-19)24(30)29-12-10-28(11-13-29)23-9-6-18(27)14-22(23)26/h2-9,14-15H,10-13,27H2,1H3

InChIKey

DAPKZHQMEQRNPY-UHFFFAOYSA-N

Compound name

[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone

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]+	472.15010	209.7
[M+Na]+	494.13204	221.3
[M+NH4]+	489.17664	213.9
[M+K]+	510.10598	213.3
[M-H]-	470.13554	212.9
[M+Na-2H]-	492.11749	216.8
[M]+	471.14227	212.5
[M]-	471.14337	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.15010

209.7

[M+Na]+

494.13204

221.3

[M+NH4]+

489.17664

213.9

[M+K]+

510.10598

213.3

[M-H]-

470.13554

212.9

[M+Na-2H]-

492.11749

216.8

[M]+

471.14227

212.5

[M]-

471.14337

212.5

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

Gsk575594a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe