CID 66521361

1353855-35-2

Structural Information

Molecular Formula

C₁₁H₁₃BrO

SMILES

C1COCCC1C2=CC(=CC=C2)Br

InChI

InChI=1S/C11H13BrO/c12-11-3-1-2-10(8-11)9-4-6-13-7-5-9/h1-3,8-9H,4-7H2

InChIKey

IPBWKEYGWQHXEC-UHFFFAOYSA-N

Compound name

4-(3-bromophenyl)oxane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 240.01498 Da
Monoisotopic Mass: 3.0
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]+	241.02226	147.1
[M+Na]+	263.00420	156.0
[M-H]-	239.00770	156.2
[M+NH4]+	258.04880	166.8
[M+K]+	278.97814	146.6
[M+H-H2O]+	223.01224	147.0
[M+HCOO]-	285.01318	165.2
[M+CH3COO]-	299.02883	161.4
[M+Na-2H]-	260.98965	154.6
[M]+	240.01443	162.2
[M]-	240.01553	162.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe