CID 10127622

Selumetinib

Structural Information

Molecular Formula
C17H15BrClFN4O3
SMILES
CN1C=NC2=C1C=C(C(=C2F)NC3=C(C=C(C=C3)Br)Cl)C(=O)NOCCO
InChI
InChI=1S/C17H15BrClFN4O3/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
CYOHGALHFOKKQC-UHFFFAOYSA-N
Compound name
6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

550
References

22830
Patents

456.0 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.007276 192.0
[M+Na]+ 478.989218 205.1
[M-H]- 454.992724 198.1
[M+NH4]+ 474.033823 205.1
[M+K]+ 494.963158 190.6
[M+H-H2O]+ 438.997260 188.5
[M+HCOO]- 500.998201 206.8
[M+CH3COO]- 515.013851 227.6
[M+Na-2H]- 476.974666 195.1
[M]+ 455.99945142 215.3
[M]- 456.00054858 215.3
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