CID 49278

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

Structural Information

Molecular Formula
C12H20N2O3S
SMILES
CCSCC1(C(=O)NC(=O)N(C1=O)C)CC(C)C
InChI
InChI=1S/C12H20N2O3S/c1-5-18-7-12(6-8(2)3)9(15)13-11(17)14(4)10(12)16/h8H,5-7H2,1-4H3,(H,13,15,17)
InChIKey
GYHMMGBLVSQADK-UHFFFAOYSA-N
Compound name
5-(ethylsulfanylmethyl)-1-methyl-5-(2-methylpropyl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.11948 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.12676 159.1
[M+Na]+ 295.10870 166.4
[M-H]- 271.11220 158.3
[M+NH4]+ 290.15330 175.0
[M+K]+ 311.08264 163.0
[M+H-H2O]+ 255.11674 153.6
[M+HCOO]- 317.11768 169.0
[M+CH3COO]- 331.13333 196.8
[M+Na-2H]- 293.09415 157.4
[M]+ 272.11893 160.7
[M]- 272.12003 160.7
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.