CID 3035097

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

Structural Information

Molecular Formula
C12H18N2O2S
SMILES
CCC1CC(C(C12C(=O)NC(=S)NC2=O)C)C
InChI
InChI=1S/C12H18N2O2S/c1-4-8-5-6(2)7(3)12(8)9(15)13-11(17)14-10(12)16/h6-8H,4-5H2,1-3H3,(H2,13,14,15,16,17)
InChIKey
SUHQHRJFPWBQNF-UHFFFAOYSA-N
Compound name
4-ethyl-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

254.1089 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.116176 157.3
[M+Na]+ 277.098118 165.8
[M-H]- 253.101624 157.7
[M+NH4]+ 272.142723 175.8
[M+K]+ 293.072058 160.3
[M+H-H2O]+ 237.106160 152.6
[M+HCOO]- 299.107101 166.1
[M+CH3COO]- 313.122751 189.3
[M+Na-2H]- 275.083566 154.0
[M]+ 254.10835142 153.2
[M]- 254.10944858 153.2
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.