CID 3061033

78563-03-8

Structural Information

Molecular Formula

C₁₃H₁₀Br₂O₂

SMILES

C1=CC(=C(C=C1Br)CC2=C(C=CC(=C2)Br)O)O

InChI

InChI=1S/C13H10Br2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2

InChIKey

FGDRHERYMWECPV-UHFFFAOYSA-N

Compound name

4-bromo-2-[(5-bromo-2-hydroxyphenyl)methyl]phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 35
Patents: 355.90475 Da
Monoisotopic Mass: 4.4
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]+	356.91203	155.4
[M+Na]+	378.89397	165.8
[M-H]-	354.89747	162.7
[M+NH4]+	373.93857	171.7
[M+K]+	394.86791	149.7
[M+H-H2O]+	338.90201	163.1
[M+HCOO]-	400.90295	169.7
[M+CH3COO]-	414.91860	208.4
[M+Na-2H]-	376.87942	160.6
[M]+	355.90420	188.7
[M]-	355.90530	188.7

Literature stripe

literature stripe

Patent stripe

patents stripe