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]+ 269.131816 161.5
[M+Na]+ 291.113758 169.5
[M-H]- 267.117264 161.7
[M+NH4]+ 286.158363 179.4
[M+K]+ 307.087698 163.8
[M+H-H2O]+ 251.121800 156.6
[M+HCOO]- 313.122741 169.9
[M+CH3COO]- 327.138391 192.3
[M+Na-2H]- 289.099206 157.7
[M]+ 268.12399142 157.6
[M]- 268.12508858 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.