CID 115890

63938-47-6

Structural Information

Molecular Formula

C₇H₅Br₃O₃

SMILES

C1=COC(=C1)C(=O)OCC(Br)(Br)Br

InChI

InChI=1S/C7H5Br3O3/c8-7(9,10)4-13-6(11)5-2-1-3-12-5/h1-3H,4H2

InChIKey

CKCVDRMAADONAQ-UHFFFAOYSA-N

Compound name

2,2,2-tribromoethyl furan-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 373.77887 Da
Monoisotopic Mass: 3.5
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]+	374.78615	154.0
[M+Na]+	396.76809	162.0
[M-H]-	372.77159	159.9
[M+NH4]+	391.81269	168.7
[M+K]+	412.74203	148.1
[M+H-H2O]+	356.77613	168.8
[M+HCOO]-	418.77707	163.7
[M+CH3COO]-	432.79272	218.6
[M+Na-2H]-	394.75354	158.9
[M]+	373.77832	195.9
[M]-	373.77942	195.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe