CID 3033306

Barbituric acid, 5,5-diallyl-2-thio-

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₂S

SMILES

C=CCC1(C(=O)NC(=S)NC1=O)CC=C

InChI

InChI=1S/C10H12N2O2S/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15)

InChIKey

RNKVNEMTHFCBPD-UHFFFAOYSA-N

Compound name

5,5-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 224.06195 Da
Monoisotopic Mass: 1.6
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]+	225.069226	147.7
[M+Na]+	247.051168	155.6
[M-H]-	223.054674	145.5
[M+NH4]+	242.095773	164.5
[M+K]+	263.025108	149.5
[M+H-H2O]+	207.059210	142.6
[M+HCOO]-	269.060151	158.0
[M+CH3COO]-	283.075801	182.4
[M+Na-2H]-	245.036616	147.8
[M]+	224.06140142	144.1
[M]-	224.06249858	144.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe