CID 22717520

4-bromo-2-fluoro-1-(pentyloxy)benzene

Structural Information

Molecular Formula

C₁₁H₁₄BrFO

SMILES

CCCCCOC1=C(C=C(C=C1)Br)F

InChI

InChI=1S/C11H14BrFO/c1-2-3-4-7-14-11-6-5-9(12)8-10(11)13/h5-6,8H,2-4,7H2,1H3

InChIKey

FCYFSULPHRADAI-UHFFFAOYSA-N

Compound name

4-bromo-2-fluoro-1-pentoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 260.0212 Da
Monoisotopic Mass: 4.5
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]+	261.02848	150.3
[M+Na]+	283.01042	161.8
[M-H]-	259.01392	155.3
[M+NH4]+	278.05502	171.2
[M+K]+	298.98436	150.5
[M+H-H2O]+	243.01846	149.4
[M+HCOO]-	305.01940	170.8
[M+CH3COO]-	319.03505	194.2
[M+Na-2H]-	280.99587	156.3
[M]+	260.02065	170.4
[M]-	260.02175	170.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe