CID 16099119

Chembl386213

Structural Information

Molecular Formula
C13H13N3O4
SMILES
C1C(OC2=NC(=CN21)[N+](=O)[O-])COCC3=CC=CC=C3
InChI
InChI=1S/C13H13N3O4/c17-16(18)12-7-15-6-11(20-13(15)14-12)9-19-8-10-4-2-1-3-5-10/h1-5,7,11H,6,8-9H2
InChIKey
OFCGVITUULALAP-UHFFFAOYSA-N
Compound name
6-nitro-2-(phenylmethoxymethyl)-2,3-dihydroimidazo[2,1-b][1,3]oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

275.0906 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.09788 159.3
[M+Na]+ 298.07982 165.9
[M-H]- 274.08332 165.3
[M+NH4]+ 293.12442 174.6
[M+K]+ 314.05376 160.5
[M+H-H2O]+ 258.08786 155.8
[M+HCOO]- 320.08880 181.6
[M+CH3COO]- 334.10445 190.6
[M+Na-2H]- 296.06527 165.8
[M]+ 275.09005 160.5
[M]- 275.09115 160.5
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.