CID 171557

N-(bromoacetyl)homoveratrylamine

Structural Information

Molecular Formula

C₁₂H₁₆BrNO₃

SMILES

COC1=C(C=C(C=C1)CCNC(=O)CBr)OC

InChI

InChI=1S/C12H16BrNO3/c1-16-10-4-3-9(7-11(10)17-2)5-6-14-12(15)8-13/h3-4,7H,5-6,8H2,1-2H3,(H,14,15)

InChIKey

GNVSTHJMUUQULG-UHFFFAOYSA-N

Compound name

2-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 301.03137 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]+	302.03865	159.3
[M+Na]+	324.02059	169.1
[M-H]-	300.02409	165.2
[M+NH4]+	319.06519	178.0
[M+K]+	339.99453	158.4
[M+H-H2O]+	284.02863	157.7
[M+HCOO]-	346.02957	180.9
[M+CH3COO]-	360.04522	202.1
[M+Na-2H]-	322.00604	164.4
[M]+	301.03082	181.2
[M]-	301.03192	181.2

Literature stripe

literature stripe

Patent stripe

patents stripe