CID 6483568

Chembl441552

Structural Information

Molecular Formula
C13H12ClN3O4
SMILES
C[C@@]1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=C(C=C3)Cl
InChI
InChI=1S/C13H12ClN3O4/c1-13(8-20-10-4-2-9(14)3-5-10)7-16-6-11(17(18)19)15-12(16)21-13/h2-6H,7-8H2,1H3/t13-/m1/s1
InChIKey
KWYWUAAPBSPLMX-CYBMUJFWSA-N
Compound name
(2R)-2-[(4-chlorophenoxy)methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

309.05164 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.05892 166.9
[M+Na]+ 332.04086 175.7
[M-H]- 308.04436 173.1
[M+NH4]+ 327.08546 183.9
[M+K]+ 348.01480 169.1
[M+H-H2O]+ 292.04890 164.6
[M+HCOO]- 354.04984 184.4
[M+CH3COO]- 368.06549 194.8
[M+Na-2H]- 330.02631 173.3
[M]+ 309.05109 170.7
[M]- 309.05219 170.7
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.