CID 486058

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

Structural Information

Molecular Formula
C11H12N2O4
SMILES
C1CCC2C(C1)C(=NO2)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C11H12N2O4/c14-13(15)10-6-5-9(16-10)11-7-3-1-2-4-8(7)17-12-11/h5-8H,1-4H2
InChIKey
MGHIHNJHWHZODX-UHFFFAOYSA-N
Compound name
3-(5-nitrofuran-2-yl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.07971 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.08699 149.4
[M+Na]+ 259.06893 155.2
[M-H]- 235.07243 156.9
[M+NH4]+ 254.11353 166.3
[M+K]+ 275.04287 151.5
[M+H-H2O]+ 219.07697 147.8
[M+HCOO]- 281.07791 169.9
[M+CH3COO]- 295.09356 182.9
[M+Na-2H]- 257.05438 155.7
[M]+ 236.07916 147.4
[M]- 236.08026 147.4
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.