PubChemLite - Dabrafenib (C23H20F3N5O2S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=NC(=C(S1)C2=NC(=NC=C2)N)C3=C(C(=CC=C3)NS(=O)(=O)C4=C(C=CC=C4F)F)F

InChI

InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)

InChIKey

BFSMGDJOXZAERB-UHFFFAOYSA-N

Compound name

N-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

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]+	520.10838	219.1
[M+Na]+	542.09032	229.9
[M-H]-	518.09382	224.9
[M+NH4]+	537.13492	223.5
[M+K]+	558.06426	219.8
[M+H-H2O]+	502.09836	207.4
[M+HCOO]-	564.09930	225.7
[M+CH3COO]-	578.11495	244.2
[M+Na-2H]-	540.07577	217.9
[M]+	519.10055	219.5
[M]-	519.10165	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.10838

219.1

[M+Na]+

542.09032

229.9

[M-H]-

518.09382

224.9

[M+NH4]+

537.13492

223.5

[M+K]+

558.06426

219.8

[M+H-H2O]+

502.09836

207.4

[M+HCOO]-

564.09930

225.7

[M+CH3COO]-

578.11495

244.2

[M+Na-2H]-

540.07577

217.9

[M]+

519.10055

219.5

[M]-

519.10165

219.5

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

Dabrafenib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe