CID 142878

6-phenoxyhexyl bromide

Structural Information

Molecular Formula

C₁₂H₁₇BrO

SMILES

C1=CC=C(C=C1)OCCCCCCBr

InChI

InChI=1S/C12H17BrO/c13-10-6-1-2-7-11-14-12-8-4-3-5-9-12/h3-5,8-9H,1-2,6-7,10-11H2

InChIKey

QOLSAZPSEJXYSH-UHFFFAOYSA-N

Compound name

6-bromohexoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 139
Patents: 256.0463 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]+	257.053576	152.3
[M+Na]+	279.035518	161.7
[M-H]-	255.039024	157.7
[M+NH4]+	274.080123	172.9
[M+K]+	295.009458	150.5
[M+H-H2O]+	239.043560	151.9
[M+HCOO]-	301.044501	173.5
[M+CH3COO]-	315.060151	192.4
[M+Na-2H]-	277.020966	159.7
[M]+	256.04575142	173.1
[M]-	256.04684858	173.1

Literature stripe

literature stripe

Patent stripe

patents stripe