CID 71621329

Tunlametinib

Structural Information

Molecular Formula
C16H12F2IN3O3S
SMILES
C1=CC(=C(C=C1I)F)NC2=C(C3=C(C=C2C(=O)NOCCO)SC=N3)F
InChI
InChI=1S/C16H12F2IN3O3S/c17-10-5-8(19)1-2-11(10)21-14-9(16(24)22-25-4-3-23)6-12-15(13(14)18)20-7-26-12/h1-2,5-7,21,23H,3-4H2,(H,22,24)
InChIKey
UFZJUVFSSINETF-UHFFFAOYSA-N
Compound name
4-fluoro-5-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,3-benzothiazole-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

18
Patents

490.9612 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.96848 191.9
[M+Na]+ 513.95042 194.3
[M-H]- 489.95392 188.2
[M+NH4]+ 508.99502 200.0
[M+K]+ 529.92436 194.1
[M+H-H2O]+ 473.95846 178.8
[M+HCOO]- 535.95940 204.0
[M+CH3COO]- 549.97505 225.1
[M+Na-2H]- 511.93587 181.4
[M]+ 490.96065 192.3
[M]- 490.96175 192.3
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