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 163.3
[M+Na]+ 337.04424 168.8
[M-H]- 313.04774 169.8
[M+NH4]+ 332.08884 176.8
[M+K]+ 353.01818 166.0
[M+H-H2O]+ 297.05228 160.9
[M+HCOO]- 359.05322 182.1
[M+CH3COO]- 373.06887 195.5
[M+Na-2H]- 335.02969 168.0
[M]+ 314.05447 163.7
[M]- 314.05557 163.7
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.