CID 522140

Methyl 2,2-dibromoacetate

Structural Information

Molecular Formula

C₃H₄Br₂O₂

SMILES

COC(=O)C(Br)Br

InChI

InChI=1S/C3H4Br2O2/c1-7-3(6)2(4)5/h2H,1H3

InChIKey

DZFMIUJZSYIMPH-UHFFFAOYSA-N

Compound name

methyl 2,2-dibromoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 66
Patents: 229.8578 Da
Monoisotopic Mass: 1.8
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]+	230.86508	126.1
[M+Na]+	252.84702	137.1
[M-H]-	228.85052	130.5
[M+NH4]+	247.89162	147.2
[M+K]+	268.82096	123.0
[M+H-H2O]+	212.85506	134.3
[M+HCOO]-	274.85600	141.8
[M+CH3COO]-	288.87165	193.1
[M+Na-2H]-	250.83247	133.2
[M]+	229.85725	160.2
[M]-	229.85835	160.2

Literature stripe

literature stripe

Patent stripe

patents stripe