CID 3033377

Sodium 5-ethyl-5-(isopentylthiomethyl)-2-thiobarbiturate

Structural Information

Molecular Formula
C12H20N2O2S2
SMILES
CCC1(C(=O)NC(=S)NC1=O)CSCCC(C)C
InChI
InChI=1S/C12H20N2O2S2/c1-4-12(7-18-6-5-8(2)3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)
InChIKey
MOTRTFNYSTWHCE-UHFFFAOYSA-N
Compound name
5-ethyl-5-(3-methylbutylsulfanylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.09662 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.10390 160.7
[M+Na]+ 311.08584 166.3
[M-H]- 287.08934 157.5
[M+NH4]+ 306.13044 175.0
[M+K]+ 327.05978 160.1
[M+H-H2O]+ 271.09388 155.5
[M+HCOO]- 333.09482 163.3
[M+CH3COO]- 347.11047 195.5
[M+Na-2H]- 309.07129 157.6
[M]+ 288.09607 159.5
[M]- 288.09717 159.5
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.