CID 31766

Dichlorophenobarbital

Structural Information

Molecular Formula

C₁₂H₁₀Cl₂N₂O₃

SMILES

CCC1(C(=O)NC(=O)NC1=O)C2=CC(=C(C=C2)Cl)Cl

InChI

InChI=1S/C12H10Cl2N2O3/c1-2-12(6-3-4-7(13)8(14)5-6)9(17)15-11(19)16-10(12)18/h3-5H,2H2,1H3,(H2,15,16,17,18,19)

InChIKey

HVRPBNFWGWXETE-UHFFFAOYSA-N

Compound name

5-(3,4-dichlorophenyl)-5-ethyl-1,3-diazinane-2,4,6-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 300.00684 Da
Monoisotopic Mass: 2.7
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]+	301.014116	159.3
[M+Na]+	322.996058	170.0
[M-H]-	298.999564	160.6
[M+NH4]+	318.040663	174.1
[M+K]+	338.969998	162.8
[M+H-H2O]+	283.004100	153.9
[M+HCOO]-	345.005041	166.0
[M+CH3COO]-	359.020691	195.1
[M+Na-2H]-	320.981506	161.4
[M]+	300.00629142	158.4
[M]-	300.00738858	158.4

Literature stripe

literature stripe

Patent stripe

patents stripe