CID 11020

Propallylonal

Structural Information

Molecular Formula

C₁₀H₁₃BrN₂O₃

SMILES

CC(C)C1(C(=O)NC(=O)NC1=O)CC(=C)Br

InChI

InChI=1S/C10H13BrN2O3/c1-5(2)10(4-6(3)11)7(14)12-9(16)13-8(10)15/h5H,3-4H2,1-2H3,(H2,12,13,14,15,16)

InChIKey

KTGWBBOJAGDSHN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 6
References: 481
Patents: 288.01096 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]+	289.018236	151.2
[M+Na]+	311.000178	161.3
[M-H]-	287.003684	152.1
[M+NH4]+	306.044783	168.6
[M+K]+	326.974118	149.2
[M+H-H2O]+	271.008220	151.8
[M+HCOO]-	333.009161	163.0
[M+CH3COO]-	347.024811	193.3
[M+Na-2H]-	308.985626	153.5
[M]+	288.01041142	165.3
[M]-	288.01150858	165.3

Literature stripe

literature stripe

Patent stripe

patents stripe