CID 6433979

Barbituric acid, 5-(2-butenyl)-5-butyl-2-thio-, 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]+ 255.116176 157.2
[M+Na]+ 277.098118 164.1
[M-H]- 253.101624 154.7
[M+NH4]+ 272.142723 173.0
[M+K]+ 293.072058 158.1
[M+H-H2O]+ 237.106160 151.7
[M+HCOO]- 299.107101 166.7
[M+CH3COO]- 313.122751 188.6
[M+Na-2H]- 275.083566 156.5
[M]+ 254.10835142 155.0
[M]- 254.10944858 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.