CID 135771931

Chembl239342

Structural Information

Molecular Formula
C18H21F2N3O
SMILES
CC1=C(N=C(NC1=O)N2CCCCC2)C(C)C3=C(C=CC=C3F)F
InChI
InChI=1S/C18H21F2N3O/c1-11(15-13(19)7-6-8-14(15)20)16-12(2)17(24)22-18(21-16)23-9-4-3-5-10-23/h6-8,11H,3-5,9-10H2,1-2H3,(H,21,22,24)
InChIKey
SZJUURXLLYTLKS-UHFFFAOYSA-N
Compound name
4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-piperidin-1-yl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

333.16528 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.17256 180.5
[M+Na]+ 356.15450 187.9
[M-H]- 332.15800 182.0
[M+NH4]+ 351.19910 189.3
[M+K]+ 372.12844 180.7
[M+H-H2O]+ 316.16254 167.9
[M+HCOO]- 378.16348 192.0
[M+CH3COO]- 392.17913 188.5
[M+Na-2H]- 354.13995 179.2
[M]+ 333.16473 173.7
[M]- 333.16583 173.7
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

No patent data available for this compound.