CID 87836

4-tert-butylbenzyl bromide

Structural Information

Molecular Formula

C₁₁H₁₅Br

SMILES

CC(C)(C)C1=CC=C(C=C1)CBr

InChI

InChI=1S/C11H15Br/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,8H2,1-3H3

InChIKey

QZNQSIHCDAGZIA-UHFFFAOYSA-N

Compound name

1-(bromomethyl)-4-tert-butylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 2297
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]+	227.04298	143.0
[M+Na]+	249.02492	147.1
[M+NH4]+	244.06952	148.8
[M+K]+	264.99886	146.1
[M-H]-	225.02842	144.1
[M+Na-2H]-	247.01037	147.5
[M]+	226.03515	142.9
[M]-	226.03625	142.9

Literature stripe

literature stripe

Patent stripe

patents stripe