CID 12922

1,3-dicyclohexyl-5-methylbarbituric acid

Structural Information

Molecular Formula
C17H26N2O3
SMILES
CC1C(=O)N(C(=O)N(C1=O)C2CCCCC2)C3CCCCC3
InChI
InChI=1S/C17H26N2O3/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/h12-14H,2-11H2,1H3
InChIKey
ILCHAUPJKKIXPX-UHFFFAOYSA-N
Compound name
1,3-dicyclohexyl-5-methyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

306.19434 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.201616 176.6
[M+Na]+ 329.183558 179.1
[M-H]- 305.187064 181.4
[M+NH4]+ 324.228163 187.9
[M+K]+ 345.157498 175.3
[M+H-H2O]+ 289.191600 166.4
[M+HCOO]- 351.192541 186.5
[M+CH3COO]- 365.208191 205.7
[M+Na-2H]- 327.169006 172.7
[M]+ 306.19379142 166.3
[M]- 306.19488858 166.3
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