CID 45104863

4-(5-bromopyridin-2-yl)oxan-4-ol

Structural Information

Molecular Formula

C₁₀H₁₂BrNO₂

SMILES

C1COCCC1(C2=NC=C(C=C2)Br)O

InChI

InChI=1S/C10H12BrNO2/c11-8-1-2-9(12-7-8)10(13)3-5-14-6-4-10/h1-2,7,13H,3-6H2

InChIKey

HGUCUWCMPZUKER-UHFFFAOYSA-N

Compound name

4-(5-bromo-2-pyridinyl)oxan-4-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 257.00513 Da
Monoisotopic Mass: 0.9
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]+	258.012406	147.8
[M+Na]+	279.994348	157.3
[M-H]-	255.997854	154.6
[M+NH4]+	275.038953	166.7
[M+K]+	295.968288	148.0
[M+H-H2O]+	240.002390	147.6
[M+HCOO]-	302.003331	163.8
[M+CH3COO]-	316.018981	161.5
[M+Na-2H]-	277.979796	156.5
[M]+	257.00458142	163.2
[M]-	257.00567858	163.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe