CID 48530

Barbituric acid, 5-allyl-5-(butylthiomethyl)-, sodium salt

Structural Information

Molecular Formula
C12H18N2O3S
SMILES
CCCCSCC1(C(=O)NC(=O)NC1=O)CC=C
InChI
InChI=1S/C12H18N2O3S/c1-3-5-7-18-8-12(6-4-2)9(15)13-11(17)14-10(12)16/h4H,2-3,5-8H2,1H3,(H2,13,14,15,16,17)
InChIKey
FQOOLQSUOPHTID-UHFFFAOYSA-N
Compound name
5-(butylsulfanylmethyl)-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

270.10382 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.11110 159.9
[M+Na]+ 293.09304 166.5
[M-H]- 269.09654 157.3
[M+NH4]+ 288.13764 174.9
[M+K]+ 309.06698 161.0
[M+H-H2O]+ 253.10108 154.2
[M+HCOO]- 315.10202 169.6
[M+CH3COO]- 329.11767 191.4
[M+Na-2H]- 291.07849 159.4
[M]+ 270.10327 159.2
[M]- 270.10437 159.2
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.