CID 18735

Narcobarbital

Structural Information

Molecular Formula

C₁₁H₁₅BrN₂O₃

SMILES

CC(C)C1(C(=O)NC(=O)N(C1=O)C)CC(=C)Br

InChI

InChI=1S/C11H15BrN2O3/c1-6(2)11(5-7(3)12)8(15)13-10(17)14(4)9(11)16/h6H,3,5H2,1-2,4H3,(H,13,15,17)

InChIKey

WGMASVSHOSNKMF-UHFFFAOYSA-N

Compound name

5-(2-bromoprop-2-enyl)-1-methyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 37
References: 1718
Patents: 302.0266 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]+	303.03388	152.7
[M+Na]+	325.01582	163.8
[M-H]-	301.01932	155.1
[M+NH4]+	320.06042	170.6
[M+K]+	340.98976	152.3
[M+H-H2O]+	285.02386	153.3
[M+HCOO]-	347.02480	165.6
[M+CH3COO]-	361.04045	199.5
[M+Na-2H]-	323.00127	154.6
[M]+	302.02605	169.3
[M]-	302.02715	169.3

Literature stripe

literature stripe

Patent stripe

patents stripe