CID 44462760

Dabrafenib

Structural Information

Molecular Formula
C23H20F3N5O2S2
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

compound 2d structure
7
Annotation Hits

980
References

35639
Patents

519.1011 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.10838 215.2
[M+Na]+ 542.09032 224.7
[M+NH4]+ 537.13492 218.0
[M+K]+ 558.06426 218.0
[M-H]- 518.09382 216.4
[M+Na-2H]- 540.07577 221.2
[M]+ 519.10055 217.5
[M]- 519.10165 217.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe