CID 6433979

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

Structural Information

Molecular Formula
C12H18N2O2S
SMILES
CCCCC1(C(=O)NC(=S)NC1=O)C/C=C/C
InChI
InChI=1S/C12H18N2O2S/c1-3-5-7-12(8-6-4-2)9(15)13-11(17)14-10(12)16/h3,5H,4,6-8H2,1-2H3,(H2,13,14,15,16,17)/b5-3+
InChIKey
DWQBWXURHGWAQR-HWKANZROSA-N
Compound name
5-[(E)-but-2-enyl]-5-butyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.1089 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.11618 157.2
[M+Na]+ 277.09812 164.1
[M-H]- 253.10162 154.7
[M+NH4]+ 272.14272 173.0
[M+K]+ 293.07206 158.1
[M+H-H2O]+ 237.10616 151.7
[M+HCOO]- 299.10710 166.7
[M+CH3COO]- 313.12275 188.6
[M+Na-2H]- 275.08357 156.5
[M]+ 254.10835 155.0
[M]- 254.10945 155.0
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.