CID 103708

52964-39-3

Structural Information

Molecular Formula

C₁₃H₁₈BrNO₂

SMILES

CCOC1=CC=C(C=C1)NC(=O)C(C(C)C)Br

InChI

InChI=1S/C13H18BrNO2/c1-4-17-11-7-5-10(6-8-11)15-13(16)12(14)9(2)3/h5-9,12H,4H2,1-3H3,(H,15,16)

InChIKey

YSNUIYSGRLFLTI-UHFFFAOYSA-N

Compound name

2-bromo-N-(4-ethoxyphenyl)-3-methylbutanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 299.0521 Da
Monoisotopic Mass: 3.6
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]+	300.059376	163.3
[M+Na]+	322.041318	171.4
[M-H]-	298.044824	168.9
[M+NH4]+	317.085923	181.7
[M+K]+	338.015258	160.9
[M+H-H2O]+	282.049360	161.8
[M+HCOO]-	344.050301	182.5
[M+CH3COO]-	358.065951	203.5
[M+Na-2H]-	320.026766	166.0
[M]+	299.05155142	182.7
[M]-	299.05264858	182.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.