CID 48777

Sodium 5-ethyl-5-(isopropylthiomethyl)-1-methylbarbiturate

Structural Information

Molecular Formula
C11H18N2O3S
SMILES
CCC1(C(=O)NC(=O)N(C1=O)C)CSC(C)C
InChI
InChI=1S/C11H18N2O3S/c1-5-11(6-17-7(2)3)8(14)12-10(16)13(4)9(11)15/h7H,5-6H2,1-4H3,(H,12,14,16)
InChIKey
BXXHPQUNAHVBOS-UHFFFAOYSA-N
Compound name
5-ethyl-1-methyl-5-(propan-2-ylsulfanylmethyl)-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

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.11110 154.8
[M+Na]+ 281.09304 162.6
[M-H]- 257.09654 154.3
[M+NH4]+ 276.13764 171.3
[M+K]+ 297.06698 159.5
[M+H-H2O]+ 241.10108 149.6
[M+HCOO]- 303.10202 165.1
[M+CH3COO]- 317.11767 193.8
[M+Na-2H]- 279.07849 153.6
[M]+ 258.10327 156.2
[M]- 258.10437 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.