CID 86721856

Tl-895

Structural Information

Molecular Formula
C25H26FN5O2
SMILES
C=CC(=O)N1CCC(CC1)(CNC2=NC=NC(=C2C3=CC=C(C=C3)OC4=CC=CC=C4)N)F
InChI
InChI=1S/C25H26FN5O2/c1-2-21(32)31-14-12-25(26,13-15-31)16-28-24-22(23(27)29-17-30-24)18-8-10-20(11-9-18)33-19-6-4-3-5-7-19/h2-11,17H,1,12-16H2,(H3,27,28,29,30)
InChIKey
OXOXFDSEGFLWLU-UHFFFAOYSA-N
Compound name
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-4-fluoropiperidin-1-yl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

164
Patents

447.20706 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.21434 208.6
[M+Na]+ 470.19628 221.0
[M+NH4]+ 465.24088 214.5
[M+K]+ 486.17022 211.3
[M-H]- 446.19978 214.0
[M+Na-2H]- 468.18173 218.7
[M]+ 447.20651 211.7
[M]- 447.20761 211.7
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

patents stripe