CID 3109997

Oprea1_456168

Structural Information

Molecular Formula

C₁₄H₁₀Br₂O₃

SMILES

COC1=C(C=C(C(=C1Br)O)C(=O)C2=CC=CC=C2)Br

InChI

InChI=1S/C14H10Br2O3/c1-19-14-10(15)7-9(13(18)11(14)16)12(17)8-5-3-2-4-6-8/h2-7,18H,1H3

InChIKey

OBKJURUGFBJIAH-UHFFFAOYSA-N

Compound name

(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-phenylmethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 383.89966 Da
Monoisotopic Mass: 4.8
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]+	384.906936	159.6
[M+Na]+	406.888878	169.8
[M-H]-	382.892384	167.9
[M+NH4]+	401.933483	175.4
[M+K]+	422.862818	154.7
[M+H-H2O]+	366.896920	166.9
[M+HCOO]-	428.897861	174.3
[M+CH3COO]-	442.913511	214.2
[M+Na-2H]-	404.874326	163.9
[M]+	383.89911142	194.7
[M]-	383.90020858	194.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.