CID 90011

Acetamide, 2-(3-bromo-4-butoxyphenyl)-

Structural Information

Molecular Formula

C₁₂H₁₆BrNO₂

SMILES

CCCCOC1=C(C=CC(=C1)NC(=O)C)Br

InChI

InChI=1S/C12H16BrNO2/c1-3-4-7-16-12-8-10(14-9(2)15)5-6-11(12)13/h5-6,8H,3-4,7H2,1-2H3,(H,14,15)

InChIKey

TUQPJCMSJUKKKF-UHFFFAOYSA-N

Compound name

N-(4-bromo-3-butoxyphenyl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 285.03644 Da
Monoisotopic Mass: 3.0
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]+	286.043716	156.9
[M+Na]+	308.025658	166.9
[M-H]-	284.029164	162.9
[M+NH4]+	303.070263	176.3
[M+K]+	323.999598	155.7
[M+H-H2O]+	268.033700	155.7
[M+HCOO]-	330.034641	178.3
[M+CH3COO]-	344.050291	200.2
[M+Na-2H]-	306.011106	161.9
[M]+	285.03589142	177.5
[M]-	285.03698858	177.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.