CID 766065

82363-35-7

Structural Information

Molecular Formula

C₁₅H₁₆BrNO₂

SMILES

COC1=C(C=C(C=C1)CNC2=CC=C(C=C2)Br)OC

InChI

InChI=1S/C15H16BrNO2/c1-18-14-8-3-11(9-15(14)19-2)10-17-13-6-4-12(16)5-7-13/h3-9,17H,10H2,1-2H3

InChIKey

ZGHWGISWKFMGEX-UHFFFAOYSA-N

Compound name

4-bromo-N-[(3,4-dimethoxyphenyl)methyl]aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 321.03644 Da
Monoisotopic Mass: 3.7
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]+	322.04372	165.0
[M+Na]+	344.02566	175.4
[M-H]-	320.02916	174.1
[M+NH4]+	339.07026	182.9
[M+K]+	359.99960	163.9
[M+H-H2O]+	304.03370	163.0
[M+HCOO]-	366.03464	187.6
[M+CH3COO]-	380.05029	206.2
[M+Na-2H]-	342.01111	171.3
[M]+	321.03589	186.0
[M]-	321.03699	186.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe