CID 48814

Sodium 5-ethyl-1-methyl-5-(propylthiomethyl)barbiturate

Structural Information

Molecular Formula
C11H18N2O3S
SMILES
CCCSCC1(C(=O)NC(=O)N(C1=O)C)CC
InChI
InChI=1S/C11H18N2O3S/c1-4-6-17-7-11(5-2)8(14)12-10(16)13(3)9(11)15/h4-7H2,1-3H3,(H,12,14,16)
InChIKey
YXKNPCROSWNCTJ-UHFFFAOYSA-N
Compound name
5-ethyl-1-methyl-5-(propylsulfanylmethyl)-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

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.11110 155.2
[M+Na]+ 281.09304 163.3
[M-H]- 257.09654 154.6
[M+NH4]+ 276.13764 171.8
[M+K]+ 297.06698 159.6
[M+H-H2O]+ 241.10108 149.7
[M+HCOO]- 303.10202 166.6
[M+CH3COO]- 317.11767 192.9
[M+Na-2H]- 279.07849 155.0
[M]+ 258.10327 157.1
[M]- 258.10437 157.1
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.