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

14286
References

38
Patents

251.03072 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.03800 147.4
[M+Na]+ 274.01994 154.5
[M-H]- 250.02344 145.8
[M+NH4]+ 269.06454 162.0
[M+K]+ 289.99388 150.1
[M+H-H2O]+ 234.02798 143.5
[M+HCOO]- 296.02892 173.6
[M+CH3COO]- 310.04457 180.3
[M+Na-2H]- 272.00539 153.8
[M]+ 251.03017 148.7
[M]- 251.03127 148.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe