CID 2776064

Benzyl 3-bromopropyl ether

Structural Information

Molecular Formula

C₁₀H₁₃BrO

SMILES

C1=CC=C(C=C1)COCCCBr

InChI

InChI=1S/C10H13BrO/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2

InChIKey

PSUXTZLDBVEZTD-UHFFFAOYSA-N

Compound name

3-bromopropoxymethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1604
Patents: 228.01498 Da
Monoisotopic Mass: 2.7
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	153.2
[M-H]-	227.00770	148.8
[M+NH4]+	246.04880	164.7
[M+K]+	266.97814	142.6
[M+H-H2O]+	211.01224	143.0
[M+HCOO]-	273.01318	164.9
[M+CH3COO]-	287.02883	186.8
[M+Na-2H]-	248.98965	151.5
[M]+	228.01443	163.2
[M]-	228.01553	163.2

Literature stripe

literature stripe

Patent stripe

patents stripe