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]+ 285.12676 164.0
[M+Na]+ 307.10870 170.1
[M-H]- 283.11220 161.2
[M+NH4]+ 302.15330 178.4
[M+K]+ 323.08264 164.4
[M+H-H2O]+ 267.11674 158.1
[M+HCOO]- 329.11768 173.4
[M+CH3COO]- 343.13333 194.4
[M+Na-2H]- 305.09415 163.0
[M]+ 284.11893 163.6
[M]- 284.12003 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.