CID 210587

5-ethyl-1-(4-hydroxycyclohexyl)barbituric acid

Structural Information

Molecular Formula
C12H18N2O4
SMILES
CCC1C(=O)NC(=O)N(C1=O)C2CCC(CC2)O
InChI
InChI=1S/C12H18N2O4/c1-2-9-10(16)13-12(18)14(11(9)17)7-3-5-8(15)6-4-7/h7-9,15H,2-6H2,1H3,(H,13,16,18)
InChIKey
LBMRMURJSIRKLH-UHFFFAOYSA-N
Compound name
5-ethyl-1-(4-hydroxycyclohexyl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.12666 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.13394 159.4
[M+Na]+ 277.11588 165.1
[M-H]- 253.11938 160.0
[M+NH4]+ 272.16048 172.3
[M+K]+ 293.08982 161.4
[M+H-H2O]+ 237.12392 151.8
[M+HCOO]- 299.12486 171.3
[M+CH3COO]- 313.14051 190.9
[M+Na-2H]- 275.10133 158.2
[M]+ 254.12611 152.3
[M]- 254.12721 152.3
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

No patent data available for this compound.