CID 151336

56396-28-2

Structural Information

Molecular Formula

C₆H₉N₃O₆S

SMILES

CC1=NC=C(N1CCOS(=O)(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C6H9N3O6S/c1-5-7-4-6(9(10)11)8(5)2-3-15-16(12,13)14/h4H,2-3H2,1H3,(H,12,13,14)

InChIKey

CGHXCDGMIYKRME-UHFFFAOYSA-N

Compound name

2-(2-methyl-5-nitroimidazol-1-yl)ethyl hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 251.02121 Da
Monoisotopic Mass: -0.8
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]+	252.028486	148.5
[M+Na]+	274.010428	157.0
[M-H]-	250.013934	149.4
[M+NH4]+	269.055033	163.7
[M+K]+	289.984368	151.2
[M+H-H2O]+	234.018470	146.9
[M+HCOO]-	296.019411	166.1
[M+CH3COO]-	310.035061	179.1
[M+Na-2H]-	271.995876	154.8
[M]+	251.02066142	151.5
[M]-	251.02175858	151.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.