CID 77448

5-(chloromethyl)-1,2,3-trimethoxybenzene

Structural Information

Molecular Formula

C₁₀H₁₃ClO₃

SMILES

COC1=CC(=CC(=C1OC)OC)CCl

InChI

InChI=1S/C10H13ClO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,6H2,1-3H3

InChIKey

XXRUQNNAKXZSOS-UHFFFAOYSA-N

Compound name

5-(chloromethyl)-1,2,3-trimethoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 736
Patents: 216.05533 Da
Monoisotopic Mass: 1.8
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]+	217.06261	141.6
[M+Na]+	239.04455	152.1
[M-H]-	215.04805	146.0
[M+NH4]+	234.08915	162.0
[M+K]+	255.01849	149.7
[M+H-H2O]+	199.05259	137.0
[M+HCOO]-	261.05353	162.1
[M+CH3COO]-	275.06918	187.7
[M+Na-2H]-	237.03000	147.0
[M]+	216.05478	149.4
[M]-	216.05588	149.4

Literature stripe

literature stripe

Patent stripe

patents stripe