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

999
References

27250
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 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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.