CID 512151

Chembl305824

Structural Information

Molecular Formula
C21H31N3O3
SMILES
CCCCCCCCC1=CC=C(C=C1)NC2=CC(=O)NC(=O)N2CCOC
InChI
InChI=1S/C21H31N3O3/c1-3-4-5-6-7-8-9-17-10-12-18(13-11-17)22-19-16-20(25)23-21(26)24(19)14-15-27-2/h10-13,16,22H,3-9,14-15H2,1-2H3,(H,23,25,26)
InChIKey
ACNRTHBCFZXSKK-UHFFFAOYSA-N
Compound name
1-(2-methoxyethyl)-6-(4-octylanilino)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

373.23654 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.24382 192.6
[M+Na]+ 396.22576 198.6
[M-H]- 372.22926 194.7
[M+NH4]+ 391.27036 201.3
[M+K]+ 412.19970 192.4
[M+H-H2O]+ 356.23380 182.0
[M+HCOO]- 418.23474 212.3
[M+CH3COO]- 432.25039 220.3
[M+Na-2H]- 394.21121 194.1
[M]+ 373.23599 196.9
[M]- 373.23709 196.9
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.