CID 49233

Sodium 5-(tert-butylthiomethyl)-5-ethyl barbiturate

Structural Information

Molecular Formula
C11H18N2O3S
SMILES
CCC1(C(=O)NC(=O)NC1=O)CSC(C)(C)C
InChI
InChI=1S/C11H18N2O3S/c1-5-11(6-17-10(2,3)4)7(14)12-9(16)13-8(11)15/h5-6H2,1-4H3,(H2,12,13,14,15,16)
InChIKey
JAZRFZJBOPYNGT-UHFFFAOYSA-N
Compound name
5-(tert-butylsulfanylmethyl)-5-ethyl-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]+ 259.11110 158.3
[M+Na]+ 281.09304 165.4
[M-H]- 257.09654 156.2
[M+NH4]+ 276.13764 174.0
[M+K]+ 297.06698 161.3
[M+H-H2O]+ 241.10108 153.5
[M+HCOO]- 303.10202 166.6
[M+CH3COO]- 317.11767 188.9
[M+Na-2H]- 279.07849 159.2
[M]+ 258.10327 157.4
[M]- 258.10437 157.4
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.