CID 253820

2-bromo-1,3-indandione

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)C(C2=O)Br

InChI

InChI=1S/C9H5BrO2/c10-7-8(11)5-3-1-2-4-6(5)9(7)12/h1-4,7H

InChIKey

DJSJIJDUPBUBKX-UHFFFAOYSA-N

Compound name

2-bromoindene-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 223.9473 Da
Monoisotopic Mass: 2.1
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]+	224.954576	138.5
[M+Na]+	246.936518	152.6
[M-H]-	222.940024	146.5
[M+NH4]+	241.981123	163.6
[M+K]+	262.910458	141.6
[M+H-H2O]+	206.944560	139.9
[M+HCOO]-	268.945501	160.6
[M+CH3COO]-	282.961151	185.2
[M+Na-2H]-	244.921966	145.3
[M]+	223.94675142	157.7
[M]-	223.94784858	157.7

Literature stripe

literature stripe

Patent stripe

patents stripe