CID 486056

4,5-dihydro-3-(5-nitro-2-furyl)-5-piperidino-4,5-tetramethyleneisoxazole

Structural Information

Molecular Formula
C16H21N3O4
SMILES
C1CCN(CC1)C23CCCCC2C(=NO3)C4=CC=C(O4)[N+](=O)[O-]
InChI
InChI=1S/C16H21N3O4/c20-19(21)14-8-7-13(22-14)15-12-6-2-3-9-16(12,23-17-15)18-10-4-1-5-11-18/h7-8,12H,1-6,9-11H2
InChIKey
VDVKFWJGZAQSOT-UHFFFAOYSA-N
Compound name
3-(5-nitrofuran-2-yl)-7a-piperidin-1-yl-4,5,6,7-tetrahydro-3aH-1,2-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.1532 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.16048 171.8
[M+Na]+ 342.14242 174.3
[M-H]- 318.14592 179.8
[M+NH4]+ 337.18702 185.0
[M+K]+ 358.11636 169.7
[M+H-H2O]+ 302.15046 167.7
[M+HCOO]- 364.15140 186.2
[M+CH3COO]- 378.16705 197.4
[M+Na-2H]- 340.12787 175.4
[M]+ 319.15265 165.4
[M]- 319.15375 165.4
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.