CID 12150840

4-butylbenzyl bromide

Structural Information

Molecular Formula

C₁₁H₁₅Br

SMILES

CCCCC1=CC=C(C=C1)CBr

InChI

InChI=1S/C11H15Br/c1-2-3-4-10-5-7-11(9-12)8-6-10/h5-8H,2-4,9H2,1H3

InChIKey

XNQBGVFFKGZXJH-UHFFFAOYSA-N

Compound name

1-(bromomethyl)-4-butylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 92
Patents: 226.0357 Da
Monoisotopic Mass: 4.4
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]+	227.04298	143.9
[M+Na]+	249.02492	154.7
[M-H]-	225.02842	150.0
[M+NH4]+	244.06952	166.1
[M+K]+	264.99886	143.4
[M+H-H2O]+	209.03296	144.2
[M+HCOO]-	271.03390	165.3
[M+CH3COO]-	285.04955	188.8
[M+Na-2H]-	247.01037	151.3
[M]+	226.03515	163.4
[M]-	226.03625	163.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe