CID 486066

3-(5-nitro-2-furyl)-4-phenyl-isoxazole

Structural Information

Molecular Formula
C13H8N2O4
SMILES
C1=CC=C(C=C1)C2=CON=C2C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C13H8N2O4/c16-15(17)12-7-6-11(19-12)13-10(8-18-14-13)9-4-2-1-3-5-9/h1-8H
InChIKey
ZXDJJUZWFSTBHS-UHFFFAOYSA-N
Compound name
3-(5-nitrofuran-2-yl)-4-phenyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.0484 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.05568 152.6
[M+Na]+ 279.03762 161.5
[M-H]- 255.04112 163.9
[M+NH4]+ 274.08222 167.7
[M+K]+ 295.01156 156.8
[M+H-H2O]+ 239.04566 150.0
[M+HCOO]- 301.04660 179.7
[M+CH3COO]- 315.06225 185.9
[M+Na-2H]- 277.02307 160.8
[M]+ 256.04785 155.6
[M]- 256.04895 155.6
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.