CID 92242

Fluoromisonidazole

Structural Information

Molecular Formula
C6H8FN3O3
SMILES
C1=CN(C(=N1)[N+](=O)[O-])CC(CF)O
InChI
InChI=1S/C6H8FN3O3/c7-3-5(11)4-9-2-1-8-6(9)10(12)13/h1-2,5,11H,3-4H2
InChIKey
HIIJZYSUEJYLMX-UHFFFAOYSA-N
Compound name
1-fluoro-3-(2-nitroimidazol-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

370
References

1327
Patents

189.05496 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.06224 134.5
[M+Na]+ 212.04418 142.0
[M-H]- 188.04768 133.3
[M+NH4]+ 207.08878 151.7
[M+K]+ 228.01812 136.8
[M+H-H2O]+ 172.05222 131.4
[M+HCOO]- 234.05316 156.1
[M+CH3COO]- 248.06881 172.8
[M+Na-2H]- 210.02963 140.7
[M]+ 189.05441 131.8
[M]- 189.05551 131.8
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