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]+ 225.050596 145.7
[M+Na]+ 247.032538 153.0
[M-H]- 223.036044 153.2
[M+NH4]+ 242.077143 162.2
[M+K]+ 263.006478 150.4
[M+H-H2O]+ 207.040580 144.4
[M+HCOO]- 269.041521 169.3
[M+CH3COO]- 283.057171 180.4
[M+Na-2H]- 245.017986 151.6
[M]+ 224.04277142 147.0
[M]- 224.04386858 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.