CID 6435696

5-methyl-5-cycloheptenylbarbituric acid

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]+ 251.13902 161.7
[M+Na]+ 273.12096 165.9
[M-H]- 249.12446 162.2
[M+NH4]+ 268.16556 168.4
[M+K]+ 289.09490 165.0
[M+H-H2O]+ 233.12900 157.3
[M+HCOO]- 295.12994 167.3
[M+CH3COO]- 309.14559 224.2
[M+Na-2H]- 271.10641 160.1
[M]+ 250.13119 157.8
[M]- 250.13229 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.