CID 135400176

2,5-dichloro-4-nitro-1h-imidazole

Structural Information

Molecular Formula

C₃HCl₂N₃O₂

SMILES

C1(=C(N=C(N1)Cl)Cl)[N+](=O)[O-]

InChI

InChI=1S/C3HCl2N3O2/c4-1-2(8(9)10)7-3(5)6-1/h(H,6,7)

InChIKey

XJHISXIOFMXKNU-UHFFFAOYSA-N

Compound name

2,4-dichloro-5-nitro-1H-imidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 180.94458 Da
Monoisotopic Mass: 2.7
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]+	181.95186	130.2
[M+Na]+	203.93380	140.3
[M-H]-	179.93730	129.5
[M+NH4]+	198.97840	148.9
[M+K]+	219.90774	132.5
[M+H-H2O]+	163.94184	129.9
[M+HCOO]-	225.94278	144.3
[M+CH3COO]-	239.95843	168.4
[M+Na-2H]-	201.91925	136.8
[M]+	180.94403	129.4
[M]-	180.94513	129.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe