CID 520492

30752-19-3

Structural Information

Molecular Formula

C₁₂H₁₇BrO

SMILES

CCCCCCOC1=CC=C(C=C1)Br

InChI

InChI=1S/C12H17BrO/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9H,2-5,10H2,1H3

InChIKey

GKLMJONYGGTHHM-UHFFFAOYSA-N

Compound name

1-bromo-4-hexoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 262
Patents: 256.0463 Da
Monoisotopic Mass: 5.1
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	151.7
[M+Na]+	279.03552	161.9
[M-H]-	255.03902	157.5
[M+NH4]+	274.08012	172.6
[M+K]+	295.00946	150.8
[M+H-H2O]+	239.04356	151.4
[M+HCOO]-	301.04450	172.9
[M+CH3COO]-	315.06015	193.4
[M+Na-2H]-	277.02097	158.4
[M]+	256.04575	172.8
[M]-	256.04685	172.8

Literature stripe

literature stripe

Patent stripe

patents stripe