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
4
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]+ 188.066586 135.5
[M+Na]+ 210.048528 142.4
[M-H]- 186.052034 134.4
[M+NH4]+ 205.093133 152.0
[M+K]+ 226.022468 137.2
[M+H-H2O]+ 170.056570 133.4
[M+HCOO]- 232.057511 156.9
[M+CH3COO]- 246.073161 169.5
[M+Na-2H]- 208.033976 142.0
[M]+ 187.05876142 133.4
[M]- 187.05985858 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

literature stripe

Patent stripe

patents stripe