CID 3033290

Sodium hexylethyl thiobarbiturate

Structural Information

Molecular Formula
C12H20N2O2S
SMILES
CCCCCCC1(C(=O)NC(=S)NC1=O)CC
InChI
InChI=1S/C12H20N2O2S/c1-3-5-6-7-8-12(4-2)9(15)13-11(17)14-10(12)16/h3-8H2,1-2H3,(H2,13,14,15,16,17)
InChIKey
MWKKOAYCASKCLO-UHFFFAOYSA-N
Compound name
5-ethyl-5-hexyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

256.12454 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.13182 158.0
[M+Na]+ 279.11376 164.5
[M-H]- 255.11726 155.4
[M+NH4]+ 274.15836 173.7
[M+K]+ 295.08770 159.1
[M+H-H2O]+ 239.12180 152.4
[M+HCOO]- 301.12274 167.3
[M+CH3COO]- 315.13839 190.1
[M+Na-2H]- 277.09921 157.2
[M]+ 256.12399 156.5
[M]- 256.12509 156.5
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

patents stripe