CID 90199

4-methyl-2-nitroimidazole-1-ethanol

Structural Information

Molecular Formula

C₆H₉N₃O₃

SMILES

CC1=CN(C(=N1)[N+](=O)[O-])CCO

InChI

InChI=1S/C6H9N3O3/c1-5-4-8(2-3-10)6(7-5)9(11)12/h4,10H,2-3H2,1H3

InChIKey

ZLAUKQRQFQGZMX-UHFFFAOYSA-N

Compound name

2-(4-methyl-2-nitroimidazol-1-yl)ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 171.06439 Da
Monoisotopic Mass: -0.2
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]+	172.071666	132.7
[M+Na]+	194.053608	141.4
[M-H]-	170.057114	133.2
[M+NH4]+	189.098213	151.1
[M+K]+	210.027548	136.1
[M+H-H2O]+	154.061650	130.8
[M+HCOO]-	216.062591	156.3
[M+CH3COO]-	230.078241	170.5
[M+Na-2H]-	192.039056	140.0
[M]+	171.06384142	132.1
[M]-	171.06493858	132.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe