CID 28338

1-cyclohexyl-5-(4-hydroxybutyl)barbituric acid

Structural Information

Molecular Formula
C14H22N2O4
SMILES
C1CCC(CC1)N2C(=O)C(C(=O)NC2=O)CCCCO
InChI
InChI=1S/C14H22N2O4/c17-9-5-4-8-11-12(18)15-14(20)16(13(11)19)10-6-2-1-3-7-10/h10-11,17H,1-9H2,(H,15,18,20)
InChIKey
NUDMKHGPEOQYDI-UHFFFAOYSA-N
Compound name
1-cyclohexyl-5-(4-hydroxybutyl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.15796 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.16524 168.0
[M+Na]+ 305.14718 171.8
[M-H]- 281.15068 167.8
[M+NH4]+ 300.19178 179.4
[M+K]+ 321.12112 167.6
[M+H-H2O]+ 265.15522 159.7
[M+HCOO]- 327.15616 179.3
[M+CH3COO]- 341.17181 195.6
[M+Na-2H]- 303.13263 166.4
[M]+ 282.15741 161.1
[M]- 282.15851 161.1
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.