CID 46737616

1017779-51-9

Structural Information

Molecular Formula

C₉H₉BrF₂O

SMILES

CCOC1=CC(=C(C(=C1)F)CBr)F

InChI

InChI=1S/C9H9BrF2O/c1-2-13-6-3-8(11)7(5-10)9(12)4-6/h3-4H,2,5H2,1H3

InChIKey

FLUSMXIXICUDDW-UHFFFAOYSA-N

Compound name

2-(bromomethyl)-5-ethoxy-1,3-difluorobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 56
Patents: 249.98048 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]+	250.98776	144.1
[M+Na]+	272.96970	157.3
[M-H]-	248.97320	148.5
[M+NH4]+	268.01430	165.7
[M+K]+	288.94364	146.1
[M+H-H2O]+	232.97774	142.9
[M+HCOO]-	294.97868	164.3
[M+CH3COO]-	308.99433	192.2
[M+Na-2H]-	270.95515	149.9
[M]+	249.97993	162.7
[M]-	249.98103	162.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe