CID 656688

3-monobromobisphenol a

Structural Information

Molecular Formula

C₁₅H₁₅BrO₂

SMILES

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

InChI

InChI=1S/C15H15BrO2/c1-15(2,10-3-6-12(17)7-4-10)11-5-8-14(18)13(16)9-11/h3-9,17-18H,1-2H3

InChIKey

VENULINRALIKKV-UHFFFAOYSA-N

Compound name

2-bromo-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 122
Patents: 306.02554 Da
Monoisotopic Mass: 4.7
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]+	307.03282	161.2
[M+Na]+	329.01476	165.9
[M+NH4]+	324.05936	165.9
[M+K]+	344.98870	165.5
[M-H]-	305.01826	163.0
[M+Na-2H]-	327.00021	166.1
[M]+	306.02499	161.4
[M]-	306.02609	161.4

Literature stripe

literature stripe

Patent stripe

patents stripe