CID 285561

(5-bromopentyl)benzene

Structural Information

Molecular Formula

C₁₁H₁₅Br

SMILES

C1=CC=C(C=C1)CCCCCBr

InChI

InChI=1S/C11H15Br/c12-10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2

InChIKey

QICUPOFVENZWSC-UHFFFAOYSA-N

Compound name

5-bromopentylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 609
Patents: 226.0357 Da
Monoisotopic Mass: 4.2
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]+	227.042976	144.6
[M+Na]+	249.024918	154.5
[M-H]-	225.028424	150.3
[M+NH4]+	244.069523	166.5
[M+K]+	264.998858	143.2
[M+H-H2O]+	209.032960	144.8
[M+HCOO]-	271.033901	166.0
[M+CH3COO]-	285.049551	187.9
[M+Na-2H]-	247.010366	152.7
[M]+	226.03515142	163.8
[M]-	226.03624858	163.8

Literature stripe

literature stripe

Patent stripe

patents stripe