CID 183678

5r58jp6ekl

Structural Information

Molecular Formula

C₁₄H₁₁Cl₃O₃

SMILES

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

InChI

InChI=1S/C14H11Cl3O3/c15-14(16,17)13(8-1-4-10(18)5-2-8)9-3-6-11(19)12(20)7-9/h1-7,13,18-20H

InChIKey

TUYRXLVIBHDPDA-UHFFFAOYSA-N

Compound name

4-[2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]benzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 0
Patents: 331.9774 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]+	332.984676	164.2
[M+Na]+	354.966618	173.5
[M-H]-	330.970124	166.2
[M+NH4]+	350.011223	178.0
[M+K]+	370.940558	166.3
[M+H-H2O]+	314.974660	161.0
[M+HCOO]-	376.975601	167.6
[M+CH3COO]-	390.991251	198.3
[M+Na-2H]-	352.952066	166.7
[M]+	331.97685142	166.2
[M]-	331.97794858	166.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.