CID 46851625

Ifidancitinib

Structural Information

Molecular Formula
C20H18FN5O3
SMILES
CC1=CC(=CC(=C1F)OC)NC2=NC=C(C(=N2)NC3=CC4=C(C=C3)OC(=O)N4)C
InChI
InChI=1S/C20H18FN5O3/c1-10-6-13(8-16(28-3)17(10)21)24-19-22-9-11(2)18(26-19)23-12-4-5-15-14(7-12)25-20(27)29-15/h4-9H,1-3H3,(H,25,27)(H2,22,23,24,26)
InChIKey
OYFMQDVLFYKOPZ-UHFFFAOYSA-N
Compound name
5-[[2-(4-fluoro-3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

44
References

198
Patents

395.13937 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.14665 194.9
[M+Na]+ 418.12859 209.9
[M+NH4]+ 413.17319 199.7
[M+K]+ 434.10253 205.0
[M-H]- 394.13209 200.0
[M+Na-2H]- 416.11404 201.9
[M]+ 395.13882 198.4
[M]- 395.13992 198.4
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