CID 68181

Bromal hydrate

Structural Information

Molecular Formula

C₂H₃Br₃O₂

SMILES

C(C(Br)(Br)Br)(O)O

InChI

InChI=1S/C2H3Br3O2/c3-2(4,5)1(6)7/h1,6-7H

InChIKey

NJHVMXFNIZTTBV-UHFFFAOYSA-N

Compound name

2,2,2-tribromoethane-1,1-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 70
Patents: 295.7683 Da
Monoisotopic Mass: 1.4
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]+	296.77558	136.5
[M+Na]+	318.75752	144.3
[M-H]-	294.76102	138.8
[M+NH4]+	313.80212	151.7
[M+K]+	334.73146	128.3
[M+H-H2O]+	278.76556	151.0
[M+HCOO]-	340.76650	144.2
[M+CH3COO]-	354.78215	210.2
[M+Na-2H]-	316.74297	141.9
[M]+	295.76775	175.1
[M]-	295.76885	175.1

Literature stripe

literature stripe

Patent stripe

patents stripe