CID 45833762

Gsk2556286

Structural Information

Molecular Formula
C18H23N3O3
SMILES
CC1=C(C(=CC=C1)OC2CCN(CC2)CC3=CC(=O)NC(=O)N3)C
InChI
InChI=1S/C18H23N3O3/c1-12-4-3-5-16(13(12)2)24-15-6-8-21(9-7-15)11-14-10-17(22)20-18(23)19-14/h3-5,10,15H,6-9,11H2,1-2H3,(H2,19,20,22,23)
InChIKey
AZOFJHATIPDIER-UHFFFAOYSA-N
Compound name
6-[[4-(2,3-dimethylphenoxy)piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

30
Patents

329.17395 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.18123 180.4
[M+Na]+ 352.16317 187.4
[M-H]- 328.16667 183.3
[M+NH4]+ 347.20777 188.6
[M+K]+ 368.13711 180.7
[M+H-H2O]+ 312.17121 169.6
[M+HCOO]- 374.17215 194.1
[M+CH3COO]- 388.18780 205.3
[M+Na-2H]- 350.14862 181.1
[M]+ 329.17340 176.5
[M]- 329.17450 176.5
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

No patent data available for this compound.