CID 2784764

54247-27-7

Structural Information

Molecular Formula

C₁₃H₁₉BrO

SMILES

C1=CC=C(C=C1)COCCCCCCBr

InChI

InChI=1S/C13H19BrO/c14-10-6-1-2-7-11-15-12-13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12H2

InChIKey

UHDZRWPKYMHVNV-UHFFFAOYSA-N

Compound name

6-bromohexoxymethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 155
Patents: 270.06192 Da
Monoisotopic Mass: 3.8
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]+	271.069196	156.9
[M+Na]+	293.051138	165.9
[M-H]-	269.054644	162.1
[M+NH4]+	288.095743	177.0
[M+K]+	309.025078	154.5
[M+H-H2O]+	253.059180	156.3
[M+HCOO]-	315.060121	177.8
[M+CH3COO]-	329.075771	195.2
[M+Na-2H]-	291.036586	163.7
[M]+	270.06137142	178.1
[M]-	270.06246858	178.1

Literature stripe

literature stripe

Patent stripe

patents stripe