CID 3033299

Sodium propylethyl thiobarbiturate

Structural Information

Molecular Formula
C9H14N2O2S
SMILES
CCCC1(C(=O)NC(=S)NC1=O)CC
InChI
InChI=1S/C9H14N2O2S/c1-3-5-9(4-2)6(12)10-8(14)11-7(9)13/h3-5H2,1-2H3,(H2,10,11,12,13,14)
InChIKey
LMMVXCXLEUVMEE-UHFFFAOYSA-N
Compound name
5-ethyl-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

214.0776 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.084876 145.6
[M+Na]+ 237.066818 153.4
[M-H]- 213.070324 143.6
[M+NH4]+ 232.111423 163.0
[M+K]+ 253.040758 148.7
[M+H-H2O]+ 197.074860 140.5
[M+HCOO]- 259.075801 155.9
[M+CH3COO]- 273.091451 181.0
[M+Na-2H]- 235.052266 146.2
[M]+ 214.07705142 143.0
[M]- 214.07814858 143.0
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.