CID 183679

Monodemethylmethoxychlor

Structural Information

Molecular Formula

C₁₅H₁₃Cl₃O₂

SMILES

COC1=CC=C(C=C1)C(C2=CC=C(C=C2)O)C(Cl)(Cl)Cl

InChI

InChI=1S/C15H13Cl3O2/c1-20-13-8-4-11(5-9-13)14(15(16,17)18)10-2-6-12(19)7-3-10/h2-9,14,19H,1H3

InChIKey

BUZUQNXGKRJIJT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 19
References: 36
Patents: 329.9981 Da
Monoisotopic Mass: 4.8
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]+	331.005376	167.6
[M+Na]+	352.987318	176.5
[M-H]-	328.990824	171.4
[M+NH4]+	348.031923	182.4
[M+K]+	368.961258	169.8
[M+H-H2O]+	312.995360	163.0
[M+HCOO]-	374.996301	173.1
[M+CH3COO]-	389.011951	202.6
[M+Na-2H]-	350.972766	170.6
[M]+	329.99755142	171.5
[M]-	329.99864858	171.5

Literature stripe

literature stripe

Patent stripe

patents stripe