CID 14863253

135364-12-4

Structural Information

Molecular Formula

C₁₀H₁₃BrO

SMILES

CC(CBr)OCC1=CC=CC=C1

InChI

InChI=1S/C10H13BrO/c1-9(7-11)12-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3

InChIKey

SOWXYALCNFHLEQ-UHFFFAOYSA-N

Compound name

1-bromopropan-2-yloxymethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 228.01498 Da
Monoisotopic Mass: 2.8
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	143.8
[M+Na]+	251.00420	153.8
[M-H]-	227.00770	149.7
[M+NH4]+	246.04880	165.4
[M+K]+	266.97814	143.5
[M+H-H2O]+	211.01224	143.9
[M+HCOO]-	273.01318	164.8
[M+CH3COO]-	287.02883	187.5
[M+Na-2H]-	248.98965	151.1
[M]+	228.01443	163.4
[M]-	228.01553	163.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe