CID 49282

5-(ethylthiomethyl)-5-isopropyl-1-methylbarbituric acid sodium salt

Structural Information

Molecular Formula
C11H18N2O3S
SMILES
CCSCC1(C(=O)NC(=O)N(C1=O)C)C(C)C
InChI
InChI=1S/C11H18N2O3S/c1-5-17-6-11(7(2)3)8(14)12-10(16)13(4)9(11)15/h7H,5-6H2,1-4H3,(H,12,14,16)
InChIKey
UYVRUCDHQLUUIQ-UHFFFAOYSA-N
Compound name
5-(ethylsulfanylmethyl)-1-methyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.10382 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.111096 154.8
[M+Na]+ 281.093038 162.6
[M-H]- 257.096544 154.3
[M+NH4]+ 276.137643 171.3
[M+K]+ 297.066978 159.5
[M+H-H2O]+ 241.101080 149.6
[M+HCOO]- 303.102021 165.1
[M+CH3COO]- 317.117671 193.8
[M+Na-2H]- 279.078486 153.6
[M]+ 258.10327142 156.2
[M]- 258.10436858 156.2
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.