CID 486067

5-acetyl-4,5-dihydro-3-(5-nitro-2-furyl)isoxazole

Structural Information

Molecular Formula
C9H8N2O5
SMILES
CC(=O)C1CC(=NO1)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C9H8N2O5/c1-5(12)8-4-6(10-16-8)7-2-3-9(15-7)11(13)14/h2-3,8H,4H2,1H3
InChIKey
QTJPDOUWQUBQIJ-UHFFFAOYSA-N
Compound name
1-[3-(5-nitrofuran-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.04332 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.05060 145.7
[M+Na]+ 247.03254 153.0
[M-H]- 223.03604 153.2
[M+NH4]+ 242.07714 162.2
[M+K]+ 263.00648 150.4
[M+H-H2O]+ 207.04058 144.4
[M+HCOO]- 269.04152 169.3
[M+CH3COO]- 283.05717 180.4
[M+Na-2H]- 245.01799 151.6
[M]+ 224.04277 147.0
[M]- 224.04387 147.0
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.