CID 85310

16156-95-9

Structural Information

Molecular Formula

C₆H₈ClN₃O₂

SMILES

CC1=NC(=CN1CCCl)[N+](=O)[O-]

InChI

InChI=1S/C6H8ClN3O2/c1-5-8-6(10(11)12)4-9(5)3-2-7/h4H,2-3H2,1H3

InChIKey

GPHZIQJSCSATJL-UHFFFAOYSA-N

Compound name

1-(2-chloroethyl)-2-methyl-4-nitroimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 189.0305 Da
Monoisotopic Mass: 0.7
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]+	190.037776	137.2
[M+Na]+	212.019718	146.8
[M-H]-	188.023224	138.5
[M+NH4]+	207.064323	156.3
[M+K]+	227.993658	140.2
[M+H-H2O]+	172.027760	135.7
[M+HCOO]-	234.028701	157.3
[M+CH3COO]-	248.044351	175.3
[M+Na-2H]-	210.005166	143.9
[M]+	189.02995142	138.7
[M]-	189.03104858	138.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe