CID 21714701

1-(bromomethyl)-3-(propan-2-yloxy)benzene

Structural Information

Molecular Formula

C₁₀H₁₃BrO

SMILES

CC(C)OC1=CC=CC(=C1)CBr

InChI

InChI=1S/C10H13BrO/c1-8(2)12-10-5-3-4-9(6-10)7-11/h3-6,8H,7H2,1-2H3

InChIKey

KDDVZGFLGMXKRC-UHFFFAOYSA-N

Compound name

1-(bromomethyl)-3-propan-2-yloxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 74
Patents: 228.01498 Da
Monoisotopic Mass: 3.9
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	143.0
[M+Na]+	251.00420	153.8
[M-H]-	227.00770	149.2
[M+NH4]+	246.04880	164.9
[M+K]+	266.97814	143.6
[M+H-H2O]+	211.01224	143.2
[M+HCOO]-	273.01318	163.9
[M+CH3COO]-	287.02883	188.6
[M+Na-2H]-	248.98965	149.6
[M]+	228.01443	162.9
[M]-	228.01553	162.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe