CID 2811142

Oprea1_285495

Structural Information

Molecular Formula
C12H12N4O4
SMILES
CN1C=NC(=C1NCC2=CC3=C(C=C2)OCO3)[N+](=O)[O-]
InChI
InChI=1S/C12H12N4O4/c1-15-6-14-12(16(17)18)11(15)13-5-8-2-3-9-10(4-8)20-7-19-9/h2-4,6,13H,5,7H2,1H3
InChIKey
JENYUDZBWUBLIX-UHFFFAOYSA-N
Compound name
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-5-nitroimidazol-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

276.08585 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.093126 158.2
[M+Na]+ 299.075068 165.3
[M-H]- 275.078574 165.4
[M+NH4]+ 294.119673 172.2
[M+K]+ 315.049008 160.8
[M+H-H2O]+ 259.083110 155.1
[M+HCOO]- 321.084051 180.9
[M+CH3COO]- 335.099701 193.9
[M+Na-2H]- 297.060516 166.0
[M]+ 276.08530142 159.5
[M]- 276.08639858 159.5
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

No patent data available for this compound.