CID 86713169

1207758-80-2

Structural Information

Molecular Formula

C₈H₈BrNO₂

SMILES

C1C(CO1)(C2=NC=C(C=C2)Br)O

InChI

InChI=1S/C8H8BrNO2/c9-6-1-2-7(10-3-6)8(11)4-12-5-8/h1-3,11H,4-5H2

InChIKey

TWHBBMSMSDZUQX-UHFFFAOYSA-N

Compound name

3-(5-bromo-2-pyridinyl)oxetan-3-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 62
Patents: 228.97385 Da
Monoisotopic Mass: 0.2
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]+	229.981126	128.2
[M+Na]+	251.963068	138.7
[M-H]-	227.966574	135.7
[M+NH4]+	247.007673	142.7
[M+K]+	267.937008	132.8
[M+H-H2O]+	211.971110	124.4
[M+HCOO]-	273.972051	146.3
[M+CH3COO]-	287.987701	185.0
[M+Na-2H]-	249.948516	139.0
[M]+	228.97330142	154.3
[M]-	228.97439858	154.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe