CID 89533

21787-89-3

Structural Information

Molecular Formula
C9H13N3O4
SMILES
C=CCOCC(CN1C=CN=C1[N+](=O)[O-])O
InChI
InChI=1S/C9H13N3O4/c1-2-5-16-7-8(13)6-11-4-3-10-9(11)12(14)15/h2-4,8,13H,1,5-7H2
InChIKey
ZGENSUYRNWPOET-UHFFFAOYSA-N
Compound name
1-(2-nitroimidazol-1-yl)-3-prop-2-enoxypropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

227.0906 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.097876 148.9
[M+Na]+ 250.079818 155.1
[M-H]- 226.083324 148.6
[M+NH4]+ 245.124423 164.4
[M+K]+ 266.053758 149.5
[M+H-H2O]+ 210.087860 146.0
[M+HCOO]- 272.088801 170.9
[M+CH3COO]- 286.104451 180.3
[M+Na-2H]- 248.065266 154.2
[M]+ 227.09005142 148.9
[M]- 227.09114858 148.9
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

patents stripe