CID 3033373

Barbituric acid, 5-ethyl-5-isopentyl-1-methyl-2-thio-, sodium salt

Structural Information

Molecular Formula
C12H20N2O2S
SMILES
CCC1(C(=O)NC(=S)N(C1=O)C)CCC(C)C
InChI
InChI=1S/C12H20N2O2S/c1-5-12(7-6-8(2)3)9(15)13-11(17)14(4)10(12)16/h8H,5-7H2,1-4H3,(H,13,15,17)
InChIKey
XKLYOUATXDCMTL-UHFFFAOYSA-N
Compound name
5-ethyl-1-methyl-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.12454 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.131816 155.9
[M+Na]+ 279.113758 163.4
[M-H]- 255.117264 155.2
[M+NH4]+ 274.158363 172.6
[M+K]+ 295.087698 159.5
[M+H-H2O]+ 239.121800 150.6
[M+HCOO]- 301.122741 165.7
[M+CH3COO]- 315.138391 194.7
[M+Na-2H]- 277.099206 154.0
[M]+ 256.12399142 156.1
[M]- 256.12508858 156.1
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.