CID 512155

Chembl74743

Structural Information

Molecular Formula
C18H25N3O3
SMILES
CCCCCCCCOC1=CC=C(C=C1)NC2=CC(=O)NC(=O)N2
InChI
InChI=1S/C18H25N3O3/c1-2-3-4-5-6-7-12-24-15-10-8-14(9-11-15)19-16-13-17(22)21-18(23)20-16/h8-11,13H,2-7,12H2,1H3,(H3,19,20,21,22,23)
InChIKey
JYBCJFQFQHAIPG-UHFFFAOYSA-N
Compound name
6-(4-octoxyanilino)-1H-pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

331.1896 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.196876 179.1
[M+Na]+ 354.178818 185.2
[M-H]- 330.182324 180.0
[M+NH4]+ 349.223423 188.6
[M+K]+ 370.152758 178.6
[M+H-H2O]+ 314.186860 169.2
[M+HCOO]- 376.187801 198.4
[M+CH3COO]- 390.203451 207.8
[M+Na-2H]- 352.164266 182.5
[M]+ 331.18905142 180.1
[M]- 331.19014858 180.1
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