CID 3012558

Chembl359979

Structural Information

Molecular Formula

C₇H₉BrCl₂N₂O₃

SMILES

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

InChI

InChI=1S/C7H9BrCl2N2O3/c8-7-11-5(9)6(10)12(7)3-15-4(1-13)2-14/h4,13-14H,1-3H2

InChIKey

AUXOUKIJKGBCMQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 317.91736 Da
Monoisotopic Mass: 1.5
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]+	318.92464	151.8
[M+Na]+	340.90658	165.6
[M-H]-	316.91008	153.1
[M+NH4]+	335.95118	169.7
[M+K]+	356.88052	152.0
[M+H-H2O]+	300.91462	152.3
[M+HCOO]-	362.91556	160.3
[M+CH3COO]-	376.93121	194.2
[M+Na-2H]-	338.89203	154.9
[M]+	317.91681	174.0
[M]-	317.91791	174.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.