CID 71300246

6-bromo-n-[(4-methylphenyl)methyl]hexanamide

Structural Information

Molecular Formula

C₁₄H₂₀BrNO

SMILES

CC1=CC=C(C=C1)CNC(=O)CCCCCBr

InChI

InChI=1S/C14H20BrNO/c1-12-6-8-13(9-7-12)11-16-14(17)5-3-2-4-10-15/h6-9H,2-5,10-11H2,1H3,(H,16,17)

InChIKey

DHJZREVFLSEFSL-UHFFFAOYSA-N

Compound name

6-bromo-N-[(4-methylphenyl)methyl]hexanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 297.0728 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]+	298.080076	164.0
[M+Na]+	320.062018	172.5
[M-H]-	296.065524	169.3
[M+NH4]+	315.106623	182.8
[M+K]+	336.035958	160.3
[M+H-H2O]+	280.070060	162.5
[M+HCOO]-	342.071001	184.6
[M+CH3COO]-	356.086651	202.8
[M+Na-2H]-	318.047466	168.6
[M]+	297.07225142	183.7
[M]-	297.07334858	183.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.