CID 3035103

Sodium spiro(2,3-dimethyl-5-propylcyclopentane 2'-thiobarbiturate)

Structural Information

Molecular Formula
C13H20N2O2S
SMILES
CCCC1CC(C(C12C(=O)NC(=S)NC2=O)C)C
InChI
InChI=1S/C13H20N2O2S/c1-4-5-9-6-7(2)8(3)13(9)10(16)14-12(18)15-11(13)17/h7-9H,4-6H2,1-3H3,(H2,14,15,16,17,18)
InChIKey
BBOIAQZDQXYSKF-UHFFFAOYSA-N
Compound name
1,2-dimethyl-4-propyl-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

268.12454 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.13182 161.5
[M+Na]+ 291.11376 169.5
[M-H]- 267.11726 161.7
[M+NH4]+ 286.15836 179.4
[M+K]+ 307.08770 163.8
[M+H-H2O]+ 251.12180 156.6
[M+HCOO]- 313.12274 169.9
[M+CH3COO]- 327.13839 192.3
[M+Na-2H]- 289.09921 157.7
[M]+ 268.12399 157.6
[M]- 268.12509 157.6
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.