CID 13769948

Methyl 5-bromo-2-hydroxypentanoate

Structural Information

Molecular Formula

C₆H₁₁BrO₃

SMILES

COC(=O)C(CCCBr)O

InChI

InChI=1S/C6H11BrO3/c1-10-6(9)5(8)3-2-4-7/h5,8H,2-4H2,1H3

InChIKey

XRUBEGXHALZNCE-UHFFFAOYSA-N

Compound name

methyl 5-bromo-2-hydroxypentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 209.98917 Da
Monoisotopic Mass: 1.0
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]+	210.99645	137.5
[M+Na]+	232.97839	137.6
[M+NH4]+	228.02299	140.7
[M+K]+	248.95233	139.6
[M-H]-	208.98189	134.3
[M+Na-2H]-	230.96384	137.0
[M]+	209.98862	135.1
[M]-	209.98972	135.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe