CID 3032321

Buthalital

Structural Information

Molecular Formula

C₁₁H₁₆N₂O₂S

SMILES

CC(C)CC1(C(=O)NC(=S)NC1=O)CC=C

InChI

InChI=1S/C11H16N2O2S/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)

InChIKey

QHJOIAXHOQIPJT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 25
References: 106
Patents: 240.09325 Da
Monoisotopic Mass: 2.3
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]+	241.10053	152.6
[M+Na]+	263.08247	159.6
[M-H]-	239.08597	150.4
[M+NH4]+	258.12707	168.8
[M+K]+	279.05641	154.3
[M+H-H2O]+	223.09051	147.5
[M+HCOO]-	285.09145	161.4
[M+CH3COO]-	299.10710	187.1
[M+Na-2H]-	261.06792	151.3
[M]+	240.09270	149.5
[M]-	240.09380	149.5

Literature stripe

literature stripe

Patent stripe

patents stripe