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]+ 215.08488 145.6
[M+Na]+ 237.06682 153.4
[M-H]- 213.07032 143.6
[M+NH4]+ 232.11142 163.0
[M+K]+ 253.04076 148.7
[M+H-H2O]+ 197.07486 140.5
[M+HCOO]- 259.07580 155.9
[M+CH3COO]- 273.09145 181.0
[M+Na-2H]- 235.05227 146.2
[M]+ 214.07705 143.0
[M]- 214.07815 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.