CID 474595

Chembl561783

Structural Information

Molecular Formula
C20H24N2O3
SMILES
CCC1=C(N(C(=O)NC1=O)CC2CC=CC2)OC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C20H24N2O3/c1-4-17-18(23)21-20(24)22(12-15-7-5-6-8-15)19(17)25-16-10-13(2)9-14(3)11-16/h5-6,9-11,15H,4,7-8,12H2,1-3H3,(H,21,23,24)
InChIKey
VJVSKXBFTMFEML-UHFFFAOYSA-N
Compound name
1-(cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylphenoxy)-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

340.17868 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.18596 181.2
[M+Na]+ 363.16790 190.5
[M-H]- 339.17140 187.9
[M+NH4]+ 358.21250 193.5
[M+K]+ 379.14184 184.4
[M+H-H2O]+ 323.17594 171.8
[M+HCOO]- 385.17688 200.9
[M+CH3COO]- 399.19253 210.8
[M+Na-2H]- 361.15335 179.9
[M]+ 340.17813 183.4
[M]- 340.17923 183.4
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