CID 6435696

Barbituric acid, 5-(cycloocten-1-yl)-5-methyl-

Structural Information

Molecular Formula
C13H18N2O3
SMILES
CC1(C(=O)NC(=O)NC1=O)/C/2=C/CCCCCC2
InChI
InChI=1S/C13H18N2O3/c1-13(9-7-5-3-2-4-6-8-9)10(16)14-12(18)15-11(13)17/h7H,2-6,8H2,1H3,(H2,14,15,16,17,18)/b9-7+
InChIKey
QFQVCOOBSRZDOV-VQHVLOKHSA-N
Compound name
5-[(1E)-cycloocten-1-yl]-5-methyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.13174 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.139016 161.7
[M+Na]+ 273.120958 165.9
[M-H]- 249.124464 162.2
[M+NH4]+ 268.165563 168.4
[M+K]+ 289.094898 165.0
[M+H-H2O]+ 233.129000 157.3
[M+HCOO]- 295.129941 167.3
[M+CH3COO]- 309.145591 224.2
[M+Na-2H]- 271.106406 160.1
[M]+ 250.13119142 157.8
[M]- 250.13228858 157.8
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.