CID 230405

Methyl 2,3-dibromobutanoate

Structural Information

Molecular Formula

C₅H₈Br₂O₂

SMILES

CC(C(C(=O)OC)Br)Br

InChI

InChI=1S/C5H8Br2O2/c1-3(6)4(7)5(8)9-2/h3-4H,1-2H3

InChIKey

HABGKCAIPKECQJ-UHFFFAOYSA-N

Compound name

methyl 2,3-dibromobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 257.8891 Da
Monoisotopic Mass: 2.1
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]+	258.89638	138.3
[M+Na]+	280.87832	131.8
[M+NH4]+	275.92292	139.7
[M+K]+	296.85226	139.8
[M-H]-	256.88182	137.1
[M+Na-2H]-	278.86377	138.2
[M]+	257.88855	135.8
[M]-	257.88965	135.8

Literature stripe

literature stripe

Patent stripe

patents stripe