CID 30087

5-cyclohexyl-1-phenylbarbituric acid

Structural Information

Molecular Formula
C16H18N2O3
SMILES
C1CCC(CC1)C2C(=O)NC(=O)N(C2=O)C3=CC=CC=C3
InChI
InChI=1S/C16H18N2O3/c19-14-13(11-7-3-1-4-8-11)15(20)18(16(21)17-14)12-9-5-2-6-10-12/h2,5-6,9-11,13H,1,3-4,7-8H2,(H,17,19,21)
InChIKey
VLRRJRNTUYTMNH-UHFFFAOYSA-N
Compound name
5-cyclohexyl-1-phenyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

286.13174 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.13902 167.9
[M+Na]+ 309.12096 172.6
[M-H]- 285.12446 172.4
[M+NH4]+ 304.16556 179.3
[M+K]+ 325.09490 167.5
[M+H-H2O]+ 269.12900 157.9
[M+HCOO]- 331.12994 181.1
[M+CH3COO]- 345.14559 197.8
[M+Na-2H]- 307.10641 167.9
[M]+ 286.13119 159.3
[M]- 286.13229 159.3
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

patents stripe