CID 378886

100542-54-9

Structural Information

Molecular Formula

C₁₄H₁₂Br₂O₂

SMILES

COC1=C(C=C(C=C1)Br)C2=C(C=CC(=C2)Br)OC

InChI

InChI=1S/C14H12Br2O2/c1-17-13-5-3-9(15)7-11(13)12-8-10(16)4-6-14(12)18-2/h3-8H,1-2H3

InChIKey

YAJRLSQAVCETBJ-UHFFFAOYSA-N

Compound name

4-bromo-2-(5-bromo-2-methoxyphenyl)-1-methoxybenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 8
Patents: 369.9204 Da
Monoisotopic Mass: 4.9
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]+	370.92768	157.1
[M+Na]+	392.90962	168.1
[M-H]-	368.91312	166.5
[M+NH4]+	387.95422	174.3
[M+K]+	408.88356	153.4
[M+H-H2O]+	352.91766	164.5
[M+HCOO]-	414.91860	173.6
[M+CH3COO]-	428.93425	214.4
[M+Na-2H]-	390.89507	162.8
[M]+	369.91985	193.6
[M]-	369.92095	193.6

Literature stripe

literature stripe

Patent stripe

patents stripe