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]+ 349.248576 189.4
[M+Na]+ 371.230518 190.5
[M-H]- 347.234024 193.5
[M+NH4]+ 366.275123 198.9
[M+K]+ 387.204458 186.1
[M+H-H2O]+ 331.238560 178.6
[M+HCOO]- 393.239501 198.2
[M+CH3COO]- 407.255151 214.6
[M+Na-2H]- 369.215966 184.0
[M]+ 348.24075142 180.0
[M]- 348.24184858 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.