CID 13697585

104113-73-7

Structural Information

Molecular Formula

C₁₀H₁₄BrNO₂

SMILES

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

InChI

InChI=1S/C10H14BrNO2/c1-13-8-4-3-7(5-6-12)9(11)10(8)14-2/h3-4H,5-6,12H2,1-2H3

InChIKey

UHMSZPHIAIRIPP-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 259.02078 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]+	260.028056	148.8
[M+Na]+	282.009998	160.3
[M-H]-	258.013504	154.9
[M+NH4]+	277.054603	169.3
[M+K]+	297.983938	149.4
[M+H-H2O]+	242.018040	147.9
[M+HCOO]-	304.018981	171.0
[M+CH3COO]-	318.034631	195.7
[M+Na-2H]-	279.995446	154.4
[M]+	259.02023142	169.5
[M]-	259.02132858	169.5

Literature stripe

literature stripe

Patent stripe

patents stripe