CID 3012559

Chembl362299

Structural Information

Molecular Formula

C₇H₉Br₃N₂O₃

SMILES

C(C(CO)OCN1C(=C(N=C1Br)Br)Br)O

InChI

InChI=1S/C7H9Br3N2O3/c8-5-6(9)12(7(10)11-5)3-15-4(1-13)2-14/h4,13-14H,1-3H2

InChIKey

ONTCRCNZSDACJP-UHFFFAOYSA-N

Compound name

2-[(2,4,5-tribromoimidazol-1-yl)methoxy]propane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 405.81635 Da
Monoisotopic Mass: 1.7
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]+	406.82363	145.1
[M+Na]+	428.80557	153.1
[M-H]-	404.80907	148.0
[M+NH4]+	423.85017	157.9
[M+K]+	444.77951	137.8
[M+H-H2O]+	388.81361	159.1
[M+HCOO]-	450.81455	153.3
[M+CH3COO]-	464.83020	221.6
[M+Na-2H]-	426.79102	148.6
[M]+	405.81580	186.6
[M]-	405.81690	186.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.