CID 76302

Hydroxychlor

Structural Information

Molecular Formula

C₁₄H₁₁Cl₃O₂

SMILES

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

InChI

InChI=1S/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H

InChIKey

IUGDILGOLSSKNE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 94
References: 976
Patents: 315.98245 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]+	316.98973	162.6
[M+Na]+	338.97167	171.6
[M-H]-	314.97517	165.4
[M+NH4]+	334.01627	177.4
[M+K]+	354.94561	164.3
[M+H-H2O]+	298.97971	158.8
[M+HCOO]-	360.98065	167.1
[M+CH3COO]-	374.99630	197.4
[M+Na-2H]-	336.95712	165.9
[M]+	315.98190	164.5
[M]-	315.98300	164.5

Literature stripe

literature stripe

Patent stripe

patents stripe