CID 11744

Tribromoethyl acetate

Structural Information

Molecular Formula

C₄H₅Br₃O₂

SMILES

CC(=O)OCC(Br)(Br)Br

InChI

InChI=1S/C4H5Br3O2/c1-3(8)9-2-4(5,6)7/h2H2,1H3

InChIKey

MPDSFYNQRZIBCO-UHFFFAOYSA-N

Compound name

2,2,2-tribromoethyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 321.78397 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]+	322.79125	138.5
[M+Na]+	344.77319	146.8
[M-H]-	320.77669	142.3
[M+NH4]+	339.81779	154.1
[M+K]+	360.74713	131.5
[M+H-H2O]+	304.78123	153.1
[M+HCOO]-	366.78217	147.8
[M+CH3COO]-	380.79782	215.3
[M+Na-2H]-	342.75864	144.3
[M]+	321.78342	179.4
[M]-	321.78452	179.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe