CID 57573841

1-bromo-3-(isopropoxymethyl)benzene

Structural Information

Molecular Formula

C₁₀H₁₃BrO

SMILES

CC(C)OCC1=CC(=CC=C1)Br

InChI

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

InChIKey

JTROYJFTUVEDEZ-UHFFFAOYSA-N

Compound name

1-bromo-3-(propan-2-yloxymethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 228.01498 Da
Monoisotopic Mass: 3.4
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]+	229.02226	140.7
[M+Na]+	251.00420	144.5
[M+NH4]+	246.04880	146.2
[M+K]+	266.97814	143.9
[M-H]-	227.00770	141.8
[M+Na-2H]-	248.98965	144.9
[M]+	228.01443	140.5
[M]-	228.01553	140.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe