CID 26106

13551-92-3

Structural Information

Molecular Formula
C6H9N3O4
SMILES
C1=CN(C(=N1)[N+](=O)[O-])CC(CO)O
InChI
InChI=1S/C6H9N3O4/c10-4-5(11)3-8-2-1-7-6(8)9(12)13/h1-2,5,10-11H,3-4H2
InChIKey
NUGLIYXAARVRPQ-UHFFFAOYSA-N
Compound name
3-(2-nitroimidazol-1-yl)propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

72
References

1665
Patents

187.05931 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.06659 135.5
[M+Na]+ 210.04853 142.4
[M-H]- 186.05203 134.4
[M+NH4]+ 205.09313 152.0
[M+K]+ 226.02247 137.2
[M+H-H2O]+ 170.05657 133.4
[M+HCOO]- 232.05751 156.9
[M+CH3COO]- 246.07316 169.5
[M+Na-2H]- 208.03398 142.0
[M]+ 187.05876 133.4
[M]- 187.05986 133.4
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.