CID 49142

5-(2-butenyl)-5-isobutyl-2-thiobarbituric acid sodium salt

Structural Information

Molecular Formula
C12H20N2O2S
SMILES
C/C=C/CC1(C(=O)NC(NC1=O)S)CC(C)C
InChI
InChI=1S/C12H20N2O2S/c1-4-5-6-12(7-8(2)3)9(15)13-11(17)14-10(12)16/h4-5,8,11,17H,6-7H2,1-3H3,(H,13,15)(H,14,16)/b5-4+
InChIKey
ALPVREZJIKUUAA-SNAWJCMRSA-N
Compound name
5-[(E)-but-2-enyl]-5-(2-methylpropyl)-2-sulfanyl-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
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References

0
Patents

256.12454 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.13182 162.4
[M+Na]+ 279.11376 170.8
[M+NH4]+ 274.15836 169.1
[M+K]+ 295.08770 162.2
[M-H]- 255.11726 160.6
[M+Na-2H]- 277.09921 164.1
[M]+ 256.12399 163.3
[M]- 256.12509 163.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.