CID 2733694

95537-36-3

Structural Information

Molecular Formula

C₆H₁₁BrO₃

SMILES

CCOC(=O)C[C@@H](CBr)O

InChI

InChI=1S/C6H11BrO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4H2,1H3/t5-/m0/s1

InChIKey

AIZRKZQHJNWBEI-YFKPBYRVSA-N

Compound name

ethyl (3S)-4-bromo-3-hydroxybutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 97
Patents: 209.98917 Da
Monoisotopic Mass: 0.6
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]+	210.996446	138.5
[M+Na]+	232.978388	148.4
[M-H]-	208.981894	140.2
[M+NH4]+	228.022993	160.1
[M+K]+	248.952328	138.9
[M+H-H2O]+	192.986430	138.9
[M+HCOO]-	254.987371	157.2
[M+CH3COO]-	269.003021	181.2
[M+Na-2H]-	230.963836	143.5
[M]+	209.98862142	158.2
[M]-	209.98971858	158.2

Literature stripe

literature stripe

Patent stripe

patents stripe