CID 6483567

Chembl219147

Structural Information

Molecular Formula
C13H13N3O4
SMILES
C[C@@]1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=CC=C3
InChI
InChI=1S/C13H13N3O4/c1-13(9-19-10-5-3-2-4-6-10)8-15-7-11(16(17)18)14-12(15)20-13/h2-7H,8-9H2,1H3/t13-/m1/s1
InChIKey
WDFNGBTYSVHPTN-CYBMUJFWSA-N
Compound name
(2R)-2-methyl-6-nitro-2-(phenoxymethyl)-3H-imidazo[2,1-b][1,3]oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

275.0906 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.09788 158.3
[M+Na]+ 298.07982 166.0
[M-H]- 274.08332 164.7
[M+NH4]+ 293.12442 175.7
[M+K]+ 314.05376 160.8
[M+H-H2O]+ 258.08786 155.4
[M+HCOO]- 320.08880 180.7
[M+CH3COO]- 334.10445 190.0
[M+Na-2H]- 296.06527 166.2
[M]+ 275.09005 159.9
[M]- 275.09115 159.9
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