CID 13944

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

Structural Information

Molecular Formula
C14H22N2O4
SMILES
CCCCC1C(=O)NC(=O)N(C1=O)C2CCC(CC2)O
InChI
InChI=1S/C14H22N2O4/c1-2-3-4-11-12(18)15-14(20)16(13(11)19)9-5-7-10(17)8-6-9/h9-11,17H,2-8H2,1H3,(H,15,18,20)
InChIKey
IVELJTFCCSNMJA-UHFFFAOYSA-N
Compound name
5-butyl-1-(4-hydroxycyclohexyl)-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

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.16524 168.1
[M+Na]+ 305.14718 172.8
[M-H]- 281.15068 168.3
[M+NH4]+ 300.19178 179.8
[M+K]+ 321.12112 168.7
[M+H-H2O]+ 265.15522 160.1
[M+HCOO]- 327.15616 179.3
[M+CH3COO]- 341.17181 196.9
[M+Na-2H]- 303.13263 165.8
[M]+ 282.15741 161.6
[M]- 282.15851 161.6
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