CID 3037

Dichlorophen

Structural Information

Molecular Formula

C₁₃H₁₀Cl₂O₂

SMILES

C1=CC(=C(C=C1Cl)CC2=C(C=CC(=C2)Cl)O)O

InChI

InChI=1S/C13H10Cl2O2/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

MDNWOSOZYLHTCG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 151
References: 48068
Patents: 268.0058 Da
Monoisotopic Mass: 4.3
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]+	269.013076	152.8
[M+Na]+	290.995018	163.9
[M-H]-	266.998524	157.1
[M+NH4]+	286.039623	170.0
[M+K]+	306.968958	156.6
[M+H-H2O]+	251.003060	148.4
[M+HCOO]-	313.004001	165.4
[M+CH3COO]-	327.019651	191.0
[M+Na-2H]-	288.980466	156.6
[M]+	268.00525142	155.8
[M]-	268.00634858	155.8

Literature stripe

literature stripe

Patent stripe

patents stripe