CID 12941

5-butyl-1,3-dicyclohexylbarbituric acid

Structural Information

Molecular Formula
C20H32N2O3
SMILES
CCCCC1C(=O)N(C(=O)N(C1=O)C2CCCCC2)C3CCCCC3
InChI
InChI=1S/C20H32N2O3/c1-2-3-14-17-18(23)21(15-10-6-4-7-11-15)20(25)22(19(17)24)16-12-8-5-9-13-16/h15-17H,2-14H2,1H3
InChIKey
KEZCZZBMMHJFMN-UHFFFAOYSA-N
Compound name
5-butyl-1,3-dicyclohexyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

348.2413 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.24858 189.4
[M+Na]+ 371.23052 190.5
[M-H]- 347.23402 193.5
[M+NH4]+ 366.27512 198.9
[M+K]+ 387.20446 186.1
[M+H-H2O]+ 331.23856 178.6
[M+HCOO]- 393.23950 198.2
[M+CH3COO]- 407.25515 214.6
[M+Na-2H]- 369.21597 184.0
[M]+ 348.24075 180.0
[M]- 348.24185 180.0
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.