CID 520565

Methyl 2,2,2-tribromoacetate

Structural Information

Molecular Formula

C₃H₃Br₃O₂

SMILES

COC(=O)C(Br)(Br)Br

InChI

InChI=1S/C3H3Br3O2/c1-8-2(7)3(4,5)6/h1H3

InChIKey

QQHSHLKOWBDOFC-UHFFFAOYSA-N

Compound name

methyl 2,2,2-tribromoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 111
Patents: 307.7683 Da
Monoisotopic Mass: 2.5
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]+	308.77558	135.1
[M+Na]+	330.75752	143.7
[M-H]-	306.76102	139.1
[M+NH4]+	325.80212	151.1
[M+K]+	346.73146	128.5
[M+H-H2O]+	290.76556	149.9
[M+HCOO]-	352.76650	144.7
[M+CH3COO]-	366.78215	213.7
[M+Na-2H]-	328.74297	141.3
[M]+	307.76775	175.8
[M]-	307.76885	175.8

Literature stripe

literature stripe

Patent stripe

patents stripe