CID 3033402

Barbituric acid, 5-butyl-5-sec-butyl-2-thio-

Structural Information

Molecular Formula
C12H20N2O2S
SMILES
CCCCC1(C(=O)NC(=S)NC1=O)C(C)CC
InChI
InChI=1S/C12H20N2O2S/c1-4-6-7-12(8(3)5-2)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)
InChIKey
ILCQXUKJCOXNEH-UHFFFAOYSA-N
Compound name
5-butan-2-yl-5-butyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.12454 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.13182 157.9
[M+Na]+ 279.11376 164.1
[M-H]- 255.11726 155.4
[M+NH4]+ 274.15836 173.5
[M+K]+ 295.08770 159.2
[M+H-H2O]+ 239.12180 152.5
[M+HCOO]- 301.12274 166.1
[M+CH3COO]- 315.13839 191.0
[M+Na-2H]- 277.09921 156.1
[M]+ 256.12399 155.8
[M]- 256.12509 155.8
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.