CID 51794

Metronidazole phosphate

Structural Information

Molecular Formula

C₆H₁₀N₃O₆P

SMILES

CC1=NC=C(N1CCOP(=O)(O)O)[N+](=O)[O-]

InChI

InChI=1S/C6H10N3O6P/c1-5-7-4-6(9(10)11)8(5)2-3-15-16(12,13)14/h4H,2-3H2,1H3,(H2,12,13,14)

InChIKey

GFFOAZOYBIIJHI-UHFFFAOYSA-N

Compound name

2-(2-methyl-5-nitroimidazol-1-yl)ethyl dihydrogen phosphate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 14250
References: 38
Patents: 251.03072 Da
Monoisotopic Mass: -1.5
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]+	252.03800	146.6
[M+Na]+	274.01994	154.6
[M+NH4]+	269.06454	149.9
[M+K]+	289.99388	158.3
[M-H]-	250.02344	143.5
[M+Na-2H]-	272.00539	147.6
[M]+	251.03017	146.0
[M]-	251.03127	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe