CID 101043691

1648864-54-3

Structural Information

Molecular Formula

C₁₃H₁₂BrNO₄

SMILES

C1C(COC(O1)CBr)N2C(=O)C3=CC=CC=C3C2=O

InChI

InChI=1S/C13H12BrNO4/c14-5-11-18-6-8(7-19-11)15-12(16)9-3-1-2-4-10(9)13(15)17/h1-4,8,11H,5-7H2

InChIKey

URXDVHYKVNQHAH-UHFFFAOYSA-N

Compound name

2-[2-(bromomethyl)-1,3-dioxan-5-yl]isoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 324.99496 Da
Monoisotopic Mass: 1.4
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]+	326.002236	166.2
[M+Na]+	347.984178	177.2
[M-H]-	323.987684	175.9
[M+NH4]+	343.028783	183.0
[M+K]+	363.958118	168.7
[M+H-H2O]+	307.992220	165.9
[M+HCOO]-	369.993161	181.5
[M+CH3COO]-	384.008811	179.8
[M+Na-2H]-	345.969626	170.5
[M]+	324.99441142	185.0
[M]-	324.99550858	185.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe