CID 486064

Methyl 5-amino-3-(5-nitro-2-furyl)isoxazole-4-carboxylate

Structural Information

Molecular Formula
C9H7N3O6
SMILES
COC(=O)C1=C(ON=C1C2=CC=C(O2)[N+](=O)[O-])N
InChI
InChI=1S/C9H7N3O6/c1-16-9(13)6-7(11-18-8(6)10)4-2-3-5(17-4)12(14)15/h2-3H,10H2,1H3
InChIKey
XGRSTFHHGJPVMV-UHFFFAOYSA-N
Compound name
methyl 5-amino-3-(5-nitrofuran-2-yl)-1,2-oxazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.03348 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.04076 149.8
[M+Na]+ 276.02270 158.6
[M-H]- 252.02620 157.9
[M+NH4]+ 271.06730 164.8
[M+K]+ 291.99664 155.7
[M+H-H2O]+ 236.03074 147.7
[M+HCOO]- 298.03168 176.7
[M+CH3COO]- 312.04733 186.7
[M+Na-2H]- 274.00815 156.6
[M]+ 253.03293 153.7
[M]- 253.03403 153.7
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

No patent data available for this compound.