CID 3567002

Rs-100329

Structural Information

Molecular Formula
C20H25F3N4O3
SMILES
CC1=CNC(=O)N(C1=O)CCCN2CCN(CC2)C3=CC=CC=C3OCC(F)(F)F
InChI
InChI=1S/C20H25F3N4O3/c1-15-13-24-19(29)27(18(15)28)8-4-7-25-9-11-26(12-10-25)16-5-2-3-6-17(16)30-14-20(21,22)23/h2-3,5-6,13H,4,7-12,14H2,1H3,(H,24,29)
InChIKey
RCOBWVAGWYRNHZ-UHFFFAOYSA-N
Compound name
5-methyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1H-pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

26
References

20
Patents

426.18787 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.19515 204.2
[M+Na]+ 449.17709 211.2
[M-H]- 425.18059 202.8
[M+NH4]+ 444.22169 207.6
[M+K]+ 465.15103 203.5
[M+H-H2O]+ 409.18513 189.5
[M+HCOO]- 471.18607 212.2
[M+CH3COO]- 485.20172 223.9
[M+Na-2H]- 447.16254 203.3
[M]+ 426.18732 199.4
[M]- 426.18842 199.4
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