CID 101293495

1,3-dibromo-5-pentoxybenzene

Structural Information

Molecular Formula

C₁₁H₁₄Br₂O

SMILES

CCCCCOC1=CC(=CC(=C1)Br)Br

InChI

InChI=1S/C11H14Br2O/c1-2-3-4-5-14-11-7-9(12)6-10(13)8-11/h6-8H,2-5H2,1H3

InChIKey

KEOSYTVJONKJRL-UHFFFAOYSA-N

Compound name

1,3-dibromo-5-pentoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 319.94113 Da
Monoisotopic Mass: 5.1
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]+	320.948406	148.3
[M+Na]+	342.930348	158.8
[M-H]-	318.933854	154.9
[M+NH4]+	337.974953	167.2
[M+K]+	358.904288	143.3
[M+H-H2O]+	302.938390	156.2
[M+HCOO]-	364.939331	164.5
[M+CH3COO]-	378.954981	207.7
[M+Na-2H]-	340.915796	154.8
[M]+	319.94058142	184.3
[M]-	319.94167858	184.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe