CID 3807125

2-bromo-n-(4-methylphenyl)butanamide

Structural Information

Molecular Formula

C₁₁H₁₄BrNO

SMILES

CCC(C(=O)NC1=CC=C(C=C1)C)Br

InChI

InChI=1S/C11H14BrNO/c1-3-10(12)11(14)13-9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3,(H,13,14)

InChIKey

BAKMANLFAWTIPT-UHFFFAOYSA-N

Compound name

2-bromo-N-(4-methylphenyl)butanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 255.02588 Da
Monoisotopic Mass: 3.2
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]+	256.033156	150.9
[M+Na]+	278.015098	160.3
[M-H]-	254.018604	156.8
[M+NH4]+	273.059703	171.2
[M+K]+	293.989038	149.3
[M+H-H2O]+	238.023140	150.1
[M+HCOO]-	300.024081	171.5
[M+CH3COO]-	314.039731	195.2
[M+Na-2H]-	276.000546	155.9
[M]+	255.02533142	168.9
[M]-	255.02642858	168.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe