CID 79777726

1541631-93-9

Structural Information

Molecular Formula

C₁₁H₁₁BrN₂O₂

SMILES

CC1=C(C=CC(=C1)Br)N2CCC(=O)NC2=O

InChI

InChI=1S/C11H11BrN2O2/c1-7-6-8(12)2-3-9(7)14-5-4-10(15)13-11(14)16/h2-3,6H,4-5H2,1H3,(H,13,15,16)

InChIKey

AAWCGVPQZMWNOQ-UHFFFAOYSA-N

Compound name

1-(4-bromo-2-methylphenyl)-1,3-diazinane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 282.0004 Da
Monoisotopic Mass: 1.7
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]+	283.007676	152.7
[M+Na]+	304.989618	164.0
[M-H]-	280.993124	158.2
[M+NH4]+	300.034223	169.3
[M+K]+	320.963558	151.8
[M+H-H2O]+	264.997660	151.5
[M+HCOO]-	326.998601	168.3
[M+CH3COO]-	341.014251	193.7
[M+Na-2H]-	302.975066	157.3
[M]+	281.99985142	167.7
[M]-	282.00094858	167.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe