CID 81740

3,4-dimethoxybenzyl chloride

Structural Information

Molecular Formula

C₉H₁₁ClO₂

SMILES

COC1=C(C=C(C=C1)CCl)OC

InChI

InChI=1S/C9H11ClO2/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5H,6H2,1-2H3

InChIKey

WWHJLVMBXXXUFO-UHFFFAOYSA-N

Compound name

4-(chloromethyl)-1,2-dimethoxybenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 717
Patents: 186.04475 Da
Monoisotopic Mass: 1.9
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]+	187.05203	134.7
[M+Na]+	209.03397	144.8
[M-H]-	185.03747	138.9
[M+NH4]+	204.07857	156.1
[M+K]+	225.00791	142.1
[M+H-H2O]+	169.04201	130.3
[M+HCOO]-	231.04295	155.3
[M+CH3COO]-	245.05860	181.5
[M+Na-2H]-	207.01942	141.3
[M]+	186.04420	140.3
[M]-	186.04530	140.3

Literature stripe

literature stripe

Patent stripe

patents stripe