CID 486057

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

Structural Information

Molecular Formula
C15H19N3O4
SMILES
C1CCC2(C(C1)C(=NO2)C3=CC=C(O3)[N+](=O)[O-])N4CCCC4
InChI
InChI=1S/C15H19N3O4/c19-18(20)13-7-6-12(21-13)14-11-5-1-2-8-15(11,22-16-14)17-9-3-4-10-17/h6-7,11H,1-5,8-10H2
InChIKey
KVKGVWUDBPDYIK-UHFFFAOYSA-N
Compound name
3-(5-nitrofuran-2-yl)-7a-pyrrolidin-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

305.13754 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.14482 167.7
[M+Na]+ 328.12676 171.4
[M-H]- 304.13026 176.6
[M+NH4]+ 323.17136 183.4
[M+K]+ 344.10070 167.3
[M+H-H2O]+ 288.13480 165.3
[M+HCOO]- 350.13574 184.7
[M+CH3COO]- 364.15139 194.4
[M+Na-2H]- 326.11221 170.4
[M]+ 305.13699 163.3
[M]- 305.13809 163.3
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.