CID 3077689

135304-12-0

Structural Information

Molecular Formula
C12H11FN2O7
SMILES
C1C(C2C(O1)C(CO2)O[N+](=O)[O-])OC(=O)C3=CC(=CN=C3)F
InChI
InChI=1S/C12H11FN2O7/c13-7-1-6(2-14-3-7)12(16)21-8-4-19-11-9(22-15(17)18)5-20-10(8)11/h1-3,8-11H,4-5H2
InChIKey
UBZJTFBHSHSATM-UHFFFAOYSA-N
Compound name
(6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 5-fluoropyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.05502 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.06230 163.1
[M+Na]+ 337.04424 171.8
[M+NH4]+ 332.08884 168.1
[M+K]+ 353.01818 175.9
[M-H]- 313.04774 165.7
[M+Na-2H]- 335.02969 163.6
[M]+ 314.05447 164.4
[M]- 314.05557 164.4
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.