CID 46220480

Rs-1748

Structural Information

Molecular Formula
C23H25F3N4O
SMILES
CCN(CC)CCOC1=CC=C(C=C1)C2=NC=C(C(=N2)NCC3=C(C=C(C=C3)F)F)F
InChI
InChI=1S/C23H25F3N4O/c1-3-30(4-2)11-12-31-19-9-6-16(7-10-19)22-28-15-21(26)23(29-22)27-14-17-5-8-18(24)13-20(17)25/h5-10,13,15H,3-4,11-12,14H2,1-2H3,(H,27,28,29)
InChIKey
QWIZBXCRZIVLRC-UHFFFAOYSA-N
Compound name
2-[4-[2-(diethylamino)ethoxy]phenyl]-N-[(2,4-difluorophenyl)methyl]-5-fluoropyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

430.19806 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.20534 205.5
[M+Na]+ 453.18728 212.4
[M-H]- 429.19078 209.6
[M+NH4]+ 448.23188 212.4
[M+K]+ 469.16122 205.5
[M+H-H2O]+ 413.19532 190.2
[M+HCOO]- 475.19626 224.5
[M+CH3COO]- 489.21191 238.8
[M+Na-2H]- 451.17273 205.9
[M]+ 430.19751 205.9
[M]- 430.19861 205.9
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