CID 3032937

Barbituric acid, 5-ethyl-5-isopropyl-2-thio-

Structural Information

Molecular Formula

C₉H₁₄N₂O₂S

SMILES

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

InChI

InChI=1S/C9H14N2O2S/c1-4-9(5(2)3)6(12)10-8(14)11-7(9)13/h5H,4H2,1-3H3,(H2,10,11,12,13,14)

InChIKey

BMPIYRKMKYJEHY-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 214.0776 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]+	215.084876	145.3
[M+Na]+	237.066818	152.9
[M-H]-	213.070324	143.4
[M+NH4]+	232.111423	162.7
[M+K]+	253.040758	148.7
[M+H-H2O]+	197.074860	140.5
[M+HCOO]-	259.075801	154.6
[M+CH3COO]-	273.091451	181.9
[M+Na-2H]-	235.052266	144.9
[M]+	214.07705142	142.2
[M]-	214.07814858	142.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe