CID 53211271

4-((4-bromophenoxy)methyl)tetrahydro-2h-pyran

Structural Information

Molecular Formula

C₁₂H₁₅BrO₂

SMILES

C1COCCC1COC2=CC=C(C=C2)Br

InChI

InChI=1S/C12H15BrO2/c13-11-1-3-12(4-2-11)15-9-10-5-7-14-8-6-10/h1-4,10H,5-9H2

InChIKey

CRGSWKUNFYCFDU-UHFFFAOYSA-N

Compound name

4-[(4-bromophenoxy)methyl]oxane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 270.02554 Da
Monoisotopic Mass: 3.2
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]+	271.032816	154.6
[M+Na]+	293.014758	162.9
[M-H]-	269.018264	163.4
[M+NH4]+	288.059363	173.0
[M+K]+	308.988698	153.8
[M+H-H2O]+	253.022800	154.0
[M+HCOO]-	315.023741	172.5
[M+CH3COO]-	329.039391	192.0
[M+Na-2H]-	291.000206	161.5
[M]+	270.02499142	171.3
[M]-	270.02608858	171.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe