CID 42115

3,4,5-trichloroguaiacol

Structural Information

Molecular Formula

C₇H₅Cl₃O₂

SMILES

COC1=C(C(=C(C=C1O)Cl)Cl)Cl

InChI

InChI=1S/C7H5Cl3O2/c1-12-7-4(11)2-3(8)5(9)6(7)10/h2,11H,1H3

InChIKey

RKEHLKXRUVUBJN-UHFFFAOYSA-N

Compound name

3,4,5-trichloro-2-methoxyphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 31
Patents: 225.93552 Da
Monoisotopic Mass: 3.8
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]+	226.94280	138.5
[M+Na]+	248.92474	154.1
[M+NH4]+	243.96934	147.5
[M+K]+	264.89868	146.6
[M-H]-	224.92824	140.1
[M+Na-2H]-	246.91019	145.3
[M]+	225.93497	142.1
[M]-	225.93607	142.1

Literature stripe

literature stripe

Patent stripe

patents stripe