CID 14097645

102405-32-3

Structural Information

Molecular Formula

C₁₁H₁₅Br

SMILES

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

InChI

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

InChIKey

PJQAWFRZGVFIOK-UHFFFAOYSA-N

Compound name

1-(bromomethyl)-3-tert-butylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 68
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	144.8
[M+Na]+	249.024918	156.1
[M-H]-	225.028424	151.2
[M+NH4]+	244.069523	167.2
[M+K]+	264.998858	145.1
[M+H-H2O]+	209.032960	145.7
[M+HCOO]-	271.033901	164.7
[M+CH3COO]-	285.049551	188.5
[M+Na-2H]-	247.010366	152.7
[M]+	226.03515142	163.8
[M]-	226.03624858	163.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe