CID 121858

4812-40-2

Structural Information

Molecular Formula
C6H9N3O4
SMILES
C1=C(N(C(=N1)CO)CCO)[N+](=O)[O-]
InChI
InChI=1S/C6H9N3O4/c10-2-1-8-5(4-11)7-3-6(8)9(12)13/h3,10-11H,1-2,4H2
InChIKey
AEHPOYAOLCAMIU-UHFFFAOYSA-N
Compound name
2-[2-(hydroxymethyl)-5-nitroimidazol-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

35
References

102
Patents

187.05931 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.06659 135.5
[M+Na]+ 210.04853 143.5
[M-H]- 186.05203 134.6
[M+NH4]+ 205.09313 152.4
[M+K]+ 226.02247 137.8
[M+H-H2O]+ 170.05657 133.6
[M+HCOO]- 232.05751 157.8
[M+CH3COO]- 246.07316 169.9
[M+Na-2H]- 208.03398 142.4
[M]+ 187.05876 134.3
[M]- 187.05986 134.3
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