CID 95428

Methyl 2,3-dibromopropionate

Structural Information

Molecular Formula

C₄H₆Br₂O₂

SMILES

COC(=O)C(CBr)Br

InChI

InChI=1S/C4H6Br2O2/c1-8-4(7)3(6)2-5/h3H,2H2,1H3

InChIKey

ROXQOUUAPQUMLN-UHFFFAOYSA-N

Compound name

methyl 2,3-dibromopropanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 431
Patents: 243.87344 Da
Monoisotopic Mass: 1.7
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]+	244.880716	130.3
[M+Na]+	266.862658	140.9
[M-H]-	242.866164	134.6
[M+NH4]+	261.907263	151.0
[M+K]+	282.836598	126.7
[M+H-H2O]+	226.870700	138.4
[M+HCOO]-	288.871641	145.7
[M+CH3COO]-	302.887291	195.4
[M+Na-2H]-	264.848106	136.9
[M]+	243.87289142	164.7
[M]-	243.87398858	164.7

Literature stripe

literature stripe

Patent stripe

patents stripe