CID 48526

Barbituric acid, 5-allyl-5-(2-(butylthio)ethyl)-, sodium salt

Structural Information

Molecular Formula
C13H20N2O3S
SMILES
CCCCSCCC1(C(=O)NC(=O)NC1=O)CC=C
InChI
InChI=1S/C13H20N2O3S/c1-3-5-8-19-9-7-13(6-4-2)10(16)14-12(18)15-11(13)17/h4H,2-3,5-9H2,1H3,(H2,14,15,16,17,18)
InChIKey
WQJNZABEVIWLGZ-UHFFFAOYSA-N
Compound name
5-(2-butylsulfanylethyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.11948 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.126756 164.0
[M+Na]+ 307.108698 170.1
[M-H]- 283.112204 161.2
[M+NH4]+ 302.153303 178.4
[M+K]+ 323.082638 164.4
[M+H-H2O]+ 267.116740 158.1
[M+HCOO]- 329.117681 173.4
[M+CH3COO]- 343.133331 194.4
[M+Na-2H]- 305.094146 163.0
[M]+ 284.11893142 163.6
[M]- 284.12002858 163.6
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.