CID 13546290

99376-83-7

Structural Information

Molecular Formula

C₁₀H₁₃BrO

SMILES

CC(C)(C)OC1=CC(=CC=C1)Br

InChI

InChI=1S/C10H13BrO/c1-10(2,3)12-9-6-4-5-8(11)7-9/h4-7H,1-3H3

InChIKey

VABJVORTOJWJHF-UHFFFAOYSA-N

Compound name

1-bromo-3-[(2-methylpropan-2-yl)oxy]benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 64
Patents: 228.01498 Da
Monoisotopic Mass: 3.6
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]+	229.02226	143.3
[M+Na]+	251.00420	154.9
[M-H]-	227.00770	149.9
[M+NH4]+	246.04880	165.5
[M+K]+	266.97814	144.7
[M+H-H2O]+	211.01224	144.1
[M+HCOO]-	273.01318	163.7
[M+CH3COO]-	287.02883	187.5
[M+Na-2H]-	248.98965	151.7
[M]+	228.01443	163.3
[M]-	228.01553	163.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe