CID 9906712

Chembl551922

Structural Information

Molecular Formula
C21H28N2O3
SMILES
CCC1=C(N(C(=O)NC1=O)CC2CCCCC2)OC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C21H28N2O3/c1-4-18-19(24)22-21(25)23(13-16-8-6-5-7-9-16)20(18)26-17-11-14(2)10-15(3)12-17/h10-12,16H,4-9,13H2,1-3H3,(H,22,24,25)
InChIKey
SXLDXWBXXBRZSL-UHFFFAOYSA-N
Compound name
1-(cyclohexylmethyl)-6-(3,5-dimethylphenoxy)-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

356.21 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.21728 188.0
[M+Na]+ 379.19922 195.0
[M-H]- 355.20272 193.4
[M+NH4]+ 374.24382 197.5
[M+K]+ 395.17316 188.9
[M+H-H2O]+ 339.20726 177.3
[M+HCOO]- 401.20820 203.5
[M+CH3COO]- 415.22385 214.9
[M+Na-2H]- 377.18467 186.8
[M]+ 356.20945 186.8
[M]- 356.21055 186.8
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