CID 95424

Ethyl 3-bromobutyrate

Structural Information

Molecular Formula

C₆H₁₁BrO₂

SMILES

CCOC(=O)CC(C)Br

InChI

InChI=1S/C6H11BrO2/c1-3-9-6(8)4-5(2)7/h5H,3-4H2,1-2H3

InChIKey

OPXQLUFLTHEZST-UHFFFAOYSA-N

Compound name

ethyl 3-bromobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 320
Patents: 193.99425 Da
Monoisotopic Mass: 1.6
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]+	195.00153	133.3
[M+Na]+	216.98347	134.3
[M+NH4]+	212.02807	137.4
[M+K]+	232.95741	135.7
[M-H]-	192.98697	131.1
[M+Na-2H]-	214.96892	133.9
[M]+	193.99370	131.4
[M]-	193.99480	131.4

Literature stripe

literature stripe

Patent stripe

patents stripe