CID 34188

1,3-dimethylbutylethyl barbituric acid

Structural Information

Molecular Formula
C12H20N2O3
SMILES
CCCCC1(C(=O)N(C(=O)N(C1=O)C)C)CC
InChI
InChI=1S/C12H20N2O3/c1-5-7-8-12(6-2)9(15)13(3)11(17)14(4)10(12)16/h5-8H2,1-4H3
InChIKey
ZSCDMQNUQCZYHQ-UHFFFAOYSA-N
Compound name
5-butyl-5-ethyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

240.1474 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.154676 151.3
[M+Na]+ 263.136618 160.8
[M-H]- 239.140124 152.6
[M+NH4]+ 258.181223 169.3
[M+K]+ 279.110558 158.8
[M+H-H2O]+ 223.144660 145.6
[M+HCOO]- 285.145601 169.2
[M+CH3COO]- 299.161251 196.0
[M+Na-2H]- 261.122066 153.4
[M]+ 240.14685142 153.8
[M]- 240.14794858 153.8
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.