CID 3035089

Sodium spiro(3-(n-butyl)-2,5-dimethylcyclopentane 2'-thiobarbiturate)

Structural Information

Molecular Formula
C14H22N2O2S
SMILES
CCCCC1CC(C(C12C(=O)NC(=S)NC2=O)C)C
InChI
InChI=1S/C14H22N2O2S/c1-4-5-6-10-7-8(2)9(3)14(10)11(17)15-13(19)16-12(14)18/h8-10H,4-7H2,1-3H3,(H2,15,16,17,18,19)
InChIKey
ZGOWWNILCPLIKC-UHFFFAOYSA-N
Compound name
4-butyl-1,2-dimethyl-8-sulfanylidene-7,9-diazaspiro[4.5]decane-6,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.1402 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.14748 165.6
[M+Na]+ 305.12942 173.2
[M-H]- 281.13292 165.6
[M+NH4]+ 300.17402 182.9
[M+K]+ 321.10336 167.3
[M+H-H2O]+ 265.13746 160.6
[M+HCOO]- 327.13840 173.7
[M+CH3COO]- 341.15405 195.3
[M+Na-2H]- 303.11487 161.4
[M]+ 282.13965 162.1
[M]- 282.14075 162.1
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.