CID 14221121

1014-93-3

Structural Information

Molecular Formula

C₁₂H₁₇BrO

SMILES

C1=CC=C(C=C1)COCCCCCBr

InChI

InChI=1S/C12H17BrO/c13-9-5-2-6-10-14-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2

InChIKey

HGUZJKJSYSSVLK-UHFFFAOYSA-N

Compound name

5-bromopentoxymethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 162
Patents: 256.0463 Da
Monoisotopic Mass: 3.4
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]+	257.05358	151.9
[M+Na]+	279.03552	155.3
[M+NH4]+	274.08012	157.1
[M+K]+	295.00946	153.1
[M-H]-	255.03902	153.0
[M+Na-2H]-	277.02097	155.8
[M]+	256.04575	151.5
[M]-	256.04685	151.5

Literature stripe

literature stripe

Patent stripe

patents stripe