CID 512142

Chembl77277

Structural Information

Molecular Formula
C16H21N3O2
SMILES
CCCCCCC1=CC=C(C=C1)NC2=CC(=O)NC(=O)N2
InChI
InChI=1S/C16H21N3O2/c1-2-3-4-5-6-12-7-9-13(10-8-12)17-14-11-15(20)19-16(21)18-14/h7-11H,2-6H2,1H3,(H3,17,18,19,20,21)
InChIKey
GIFSCTHNEDNRRV-UHFFFAOYSA-N
Compound name
6-(4-hexylanilino)-1H-pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

287.1634 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.17068 167.8
[M+Na]+ 310.15262 175.0
[M-H]- 286.15612 169.1
[M+NH4]+ 305.19722 179.2
[M+K]+ 326.12656 168.2
[M+H-H2O]+ 270.16066 158.7
[M+HCOO]- 332.16160 187.6
[M+CH3COO]- 346.17725 199.6
[M+Na-2H]- 308.13807 172.2
[M]+ 287.16285 166.8
[M]- 287.16395 166.8
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.