CID 3035069

Sodium spiro(2-ethyl-6-methylcyclohexane 2'-thiobarbiturate)

Structural Information

Molecular Formula
C12H18N2O2S
SMILES
CCC1CCCC(C12C(=O)NC(=S)NC2=O)C
InChI
InChI=1S/C12H18N2O2S/c1-3-8-6-4-5-7(2)12(8)9(15)13-11(17)14-10(12)16/h7-8H,3-6H2,1-2H3,(H2,13,14,15,16,17)
InChIKey
WCBKJIQQCWYXDA-UHFFFAOYSA-N
Compound name
11-ethyl-7-methyl-3-sulfanylidene-2,4-diazaspiro[5.5]undecane-1,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.1089 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.116176 157.3
[M+Na]+ 277.098118 163.8
[M-H]- 253.101624 156.8
[M+NH4]+ 272.142723 173.4
[M+K]+ 293.072058 158.3
[M+H-H2O]+ 237.106160 151.5
[M+HCOO]- 299.107101 163.8
[M+CH3COO]- 313.122751 188.6
[M+Na-2H]- 275.083566 156.2
[M]+ 254.10835142 150.4
[M]- 254.10944858 150.4
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.