CID 13954

1-cyclohexyl-5-methyl-3-phenylbarbituric acid

Structural Information

Molecular Formula
C17H20N2O3
SMILES
CC1C(=O)N(C(=O)N(C1=O)C2=CC=CC=C2)C3CCCCC3
InChI
InChI=1S/C17H20N2O3/c1-12-15(20)18(13-8-4-2-5-9-13)17(22)19(16(12)21)14-10-6-3-7-11-14/h2,4-5,8-9,12,14H,3,6-7,10-11H2,1H3
InChIKey
IFXAQRYOAKJCMN-UHFFFAOYSA-N
Compound name
1-cyclohexyl-5-methyl-3-phenyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.1474 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.15468 172.2
[M+Na]+ 323.13662 185.0
[M+NH4]+ 318.18122 178.9
[M+K]+ 339.11056 178.1
[M-H]- 299.14012 176.2
[M+Na-2H]- 321.12207 178.1
[M]+ 300.14685 174.9
[M]- 300.14795 174.9
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.