CID 169501813

2-hydroxymetronidazole-sulfate

Structural Information

Molecular Formula
C6H9N3O7S
SMILES
C1=C(N(C(=N1)CO)CCOS(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C6H9N3O7S/c10-4-5-7-3-6(9(11)12)8(5)1-2-16-17(13,14)15/h3,10H,1-2,4H2,(H,13,14,15)
InChIKey
BYFMZMIDVMVXNQ-UHFFFAOYSA-N
Compound name
2-[2-(hydroxymethyl)-5-nitroimidazol-1-yl]ethyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

267.0161 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.023376 150.7
[M+Na]+ 290.005318 158.2
[M-H]- 266.008824 150.0
[M+NH4]+ 285.049923 164.3
[M+K]+ 305.979258 152.1
[M+H-H2O]+ 250.013360 149.0
[M+HCOO]- 312.014301 166.9
[M+CH3COO]- 326.029951 178.7
[M+Na-2H]- 287.990766 157.0
[M]+ 267.01555142 153.1
[M]- 267.01664858 153.1
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

No patent data available for this compound.