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]+ 268.02338 150.7
[M+Na]+ 290.00532 158.2
[M-H]- 266.00882 150.0
[M+NH4]+ 285.04992 164.3
[M+K]+ 305.97926 152.1
[M+H-H2O]+ 250.01336 149.0
[M+HCOO]- 312.01430 166.9
[M+CH3COO]- 326.02995 178.7
[M+Na-2H]- 287.99077 157.0
[M]+ 267.01555 153.1
[M]- 267.01665 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.