CID 10288191

Binimetinib

Structural Information

Molecular Formula
C17H15BrF2N4O3
SMILES
CN1C=NC2=C1C=C(C(=C2F)NC3=C(C=C(C=C3)Br)F)C(=O)NOCCO
InChI
InChI=1S/C17H15BrF2N4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26)
InChIKey
ACWZRVQXLIRSDF-UHFFFAOYSA-N
Compound name
6-(4-bromo-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

237
References

16522
Patents

440.02957 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.03685 191.0
[M+Na]+ 463.01879 203.1
[M-H]- 439.02229 195.9
[M+NH4]+ 458.06339 203.6
[M+K]+ 478.99273 189.6
[M+H-H2O]+ 423.02683 186.0
[M+HCOO]- 485.02777 209.1
[M+CH3COO]- 499.04342 226.8
[M+Na-2H]- 461.00424 193.6
[M]+ 440.02902 211.1
[M]- 440.03012 211.1
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