CID 21907555

808127-82-4

Structural Information

Molecular Formula

C₉H₈BrNO₂

SMILES

COC1=C2C(=C(C=C1)Br)CNC2=O

InChI

InChI=1S/C9H8BrNO2/c1-13-7-3-2-6(10)5-4-11-9(12)8(5)7/h2-3H,4H2,1H3,(H,11,12)

InChIKey

DMWQYBQDLQRCLB-UHFFFAOYSA-N

Compound name

4-bromo-7-methoxy-2,3-dihydroisoindol-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 240.97385 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]+	241.98113	147.2
[M+Na]+	263.96307	149.9
[M+NH4]+	259.00767	151.8
[M+K]+	279.93701	151.5
[M-H]-	239.96657	146.6
[M+Na-2H]-	261.94852	148.3
[M]+	240.97330	146.1
[M]-	240.97440	146.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe