CID 3033572

Barbituric acid, 5-ethyl-5-pentyl-2-thio-, sodium salt

Structural Information

Molecular Formula

C₁₁H₁₈N₂O₂S

SMILES

CCCCCC1(C(=O)NC(=S)NC1=O)CC

InChI

InChI=1S/C11H18N2O2S/c1-3-5-6-7-11(4-2)8(14)12-10(16)13-9(11)15/h3-7H2,1-2H3,(H2,12,13,14,15,16)

InChIKey

SVRNITUASJCBQJ-UHFFFAOYSA-N

Compound name

5-ethyl-5-pentyl-2-sulfanylidene-1,3-diazinane-4,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 242.1089 Da
Monoisotopic Mass: 2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	243.116176	153.9
[M+Na]+	265.098118	160.8
[M-H]-	241.101624	151.5
[M+NH4]+	260.142723	170.2
[M+K]+	281.072058	155.7
[M+H-H2O]+	225.106160	148.4
[M+HCOO]-	287.107101	163.5
[M+CH3COO]-	301.122751	187.1
[M+Na-2H]-	263.083566	153.6
[M]+	242.10835142	152.0
[M]-	242.10944858	152.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe