CID 147438

33170-68-2

Structural Information

Molecular Formula

C₁₅H₁₀Br₂O₂

SMILES

C1=CC(=CC=C1C(=O)CC(=O)C2=CC=C(C=C2)Br)Br

InChI

InChI=1S/C15H10Br2O2/c16-12-5-1-10(2-6-12)14(18)9-15(19)11-3-7-13(17)8-4-11/h1-8H,9H2

InChIKey

HOVMFCOUXZBNBX-UHFFFAOYSA-N

Compound name

1,3-bis(4-bromophenyl)propane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 143
Patents: 379.90475 Da
Monoisotopic Mass: 4.5
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]+	380.91203	161.3
[M+Na]+	402.89397	170.6
[M-H]-	378.89747	170.1
[M+NH4]+	397.93857	177.4
[M+K]+	418.86791	155.4
[M+H-H2O]+	362.90201	168.7
[M+HCOO]-	424.90295	176.3
[M+CH3COO]-	438.91860	215.0
[M+Na-2H]-	400.87942	165.7
[M]+	379.90420	195.5
[M]-	379.90530	195.5

Literature stripe

literature stripe

Patent stripe

patents stripe