CID 6445616

2-butene-1,4-diyl 5-fluoro-3-pyridinecarboxylate

Structural Information

Molecular Formula
C16H12F2N2O4
SMILES
C1=C(C=NC=C1F)C(=O)OC/C=C/COC(=O)C2=CC(=CN=C2)F
InChI
InChI=1S/C16H12F2N2O4/c17-13-5-11(7-19-9-13)15(21)23-3-1-2-4-24-16(22)12-6-14(18)10-20-8-12/h1-2,5-10H,3-4H2/b2-1+
InChIKey
RSPXMXIMKISAIY-OWOJBTEDSA-N
Compound name
[(E)-4-(5-fluoropyridine-3-carbonyl)oxybut-2-enyl] 5-fluoropyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.0765 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.08378 173.1
[M+Na]+ 357.06572 180.8
[M-H]- 333.06922 174.3
[M+NH4]+ 352.11032 183.5
[M+K]+ 373.03966 176.6
[M+H-H2O]+ 317.07376 161.4
[M+HCOO]- 379.07470 191.3
[M+CH3COO]- 393.09035 206.5
[M+Na-2H]- 355.05117 175.3
[M]+ 334.07595 174.5
[M]- 334.07705 174.5
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

patents stripe