CID 7016905

30752-18-2

Structural Information

Molecular Formula

C₁₁H₁₅BrO

SMILES

CCCCCOC1=CC=C(C=C1)Br

InChI

InChI=1S/C11H15BrO/c1-2-3-4-9-13-11-7-5-10(12)6-8-11/h5-8H,2-4,9H2,1H3

InChIKey

ILLQRHZDICIFRQ-UHFFFAOYSA-N

Compound name

1-bromo-4-pentoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 82
Patents: 242.03062 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]+	243.03790	147.0
[M+Na]+	265.01984	157.7
[M-H]-	241.02334	153.0
[M+NH4]+	260.06444	168.4
[M+K]+	280.99378	146.8
[M+H-H2O]+	225.02788	147.0
[M+HCOO]-	287.02882	168.6
[M+CH3COO]-	301.04447	190.6
[M+Na-2H]-	263.00529	154.3
[M]+	242.03007	167.9
[M]-	242.03117	167.9

Literature stripe

literature stripe

Patent stripe

patents stripe