CID 559019

2-(4-bromobutoxy)tetrahydro-2h-pyran

Structural Information

Molecular Formula

C₉H₁₇BrO₂

SMILES

C1CCOC(C1)OCCCCBr

InChI

InChI=1S/C9H17BrO2/c10-6-2-4-8-12-9-5-1-3-7-11-9/h9H,1-8H2

InChIKey

DFXFQWZHKKEJDM-UHFFFAOYSA-N

Compound name

2-(4-bromobutoxy)oxane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 419
Patents: 236.04118 Da
Monoisotopic Mass: 2.4
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]+	237.04846	148.5
[M+Na]+	259.03040	156.1
[M-H]-	235.03390	154.0
[M+NH4]+	254.07500	168.3
[M+K]+	275.00434	147.6
[M+H-H2O]+	219.03844	148.4
[M+HCOO]-	281.03938	165.9
[M+CH3COO]-	295.05503	186.7
[M+Na-2H]-	257.01585	155.4
[M]+	236.04063	166.2
[M]-	236.04173	166.2

Literature stripe

literature stripe

Patent stripe

patents stripe