CID 512143

Chembl74742

Structural Information

Molecular Formula
C18H25N3O2
SMILES
CCCCCCCCC1=CC=C(C=C1)NC2=CC(=O)NC(=O)N2
InChI
InChI=1S/C18H25N3O2/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)19-16-13-17(22)21-18(23)20-16/h9-13H,2-8H2,1H3,(H3,19,20,21,22,23)
InChIKey
WODMQPQPAYKMLD-UHFFFAOYSA-N
Compound name
6-(4-octylanilino)-1H-pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

315.19467 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.20195 176.5
[M+Na]+ 338.18389 182.8
[M-H]- 314.18739 177.4
[M+NH4]+ 333.22849 186.7
[M+K]+ 354.15783 175.6
[M+H-H2O]+ 298.19193 166.9
[M+HCOO]- 360.19287 195.6
[M+CH3COO]- 374.20852 205.6
[M+Na-2H]- 336.16934 179.8
[M]+ 315.19412 176.1
[M]- 315.19522 176.1
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.