CID 56935839

Ethyl 2-bromo-2-iodoacetate

Structural Information

Molecular Formula

C₄H₆BrIO₂

SMILES

CCOC(=O)C(Br)I

InChI

InChI=1S/C4H6BrIO2/c1-2-8-4(7)3(5)6/h3H,2H2,1H3

InChIKey

CVMRTPHUCUFKLQ-UHFFFAOYSA-N

Compound name

ethyl 2-bromo-2-iodoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 291.8596 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]+	292.86688	140.8
[M+Na]+	314.84882	145.1
[M-H]-	290.85232	137.8
[M+NH4]+	309.89342	159.2
[M+K]+	330.82276	142.1
[M+H-H2O]+	274.85686	137.9
[M+HCOO]-	336.85780	156.4
[M+CH3COO]-	350.87345	187.3
[M+Na-2H]-	312.83427	135.3
[M]+	291.85905	157.0
[M]-	291.86015	157.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe