CID 197150

2,4,5-tribromoimidazole-1-n-butylcarboxylate

Structural Information

Molecular Formula

C₈H₉Br₃N₂O₂

SMILES

CCCCOC(=O)N1C(=C(N=C1Br)Br)Br

InChI

InChI=1S/C8H9Br3N2O2/c1-2-3-4-15-8(14)13-6(10)5(9)12-7(13)11/h2-4H2,1H3

InChIKey

UXSDUYGMRLQRMS-UHFFFAOYSA-N

Compound name

butyl 2,4,5-tribromoimidazole-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 401.8214 Da
Monoisotopic Mass: 4.6
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]+	402.82868	143.5
[M+Na]+	424.81062	152.6
[M-H]-	400.81412	148.1
[M+NH4]+	419.85522	157.5
[M+K]+	440.78456	137.7
[M+H-H2O]+	384.81866	158.0
[M+HCOO]-	446.81960	153.4
[M+CH3COO]-	460.83525	223.6
[M+Na-2H]-	422.79607	147.6
[M]+	401.82085	186.2
[M]-	401.82195	186.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.