CID 3017752

2-chloro-3,4-dimethoxyphenethylamine

Structural Information

Molecular Formula

C₁₀H₁₄ClNO₂

SMILES

COC1=C(C(=C(C=C1)CCN)Cl)OC

InChI

InChI=1S/C10H14ClNO2/c1-13-8-4-3-7(5-6-12)9(11)10(8)14-2/h3-4H,5-6,12H2,1-2H3

InChIKey

YTKGUKHQYUHYTQ-UHFFFAOYSA-N

Compound name

2-(2-chloro-3,4-dimethoxyphenyl)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 88
Patents: 215.0713 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]+	216.07858	144.8
[M+Na]+	238.06052	154.4
[M-H]-	214.06402	148.5
[M+NH4]+	233.10512	164.6
[M+K]+	254.03446	150.9
[M+H-H2O]+	198.06856	139.9
[M+HCOO]-	260.06950	165.3
[M+CH3COO]-	274.08515	189.8
[M+Na-2H]-	236.04597	149.1
[M]+	215.07075	149.3
[M]-	215.07185	149.3

Literature stripe

literature stripe

Patent stripe

patents stripe