CID 125473083

Ethyl 6-(heptafluoropropyl)pyridine-3-carboxylate

Structural Information

Molecular Formula
C11H8F7NO2
SMILES
CCOC(=O)C1=CN=C(C=C1)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C11H8F7NO2/c1-2-21-8(20)6-3-4-7(19-5-6)9(12,13)10(14,15)11(16,17)18/h3-5H,2H2,1H3
InChIKey
OAIGYRUBDFKAAL-UHFFFAOYSA-N
Compound name
ethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

319.0443 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.05158 162.2
[M+Na]+ 342.03352 171.3
[M-H]- 318.03702 155.9
[M+NH4]+ 337.07812 175.0
[M+K]+ 358.00746 168.1
[M+H-H2O]+ 302.04156 150.3
[M+HCOO]- 364.04250 172.0
[M+CH3COO]- 378.05815 204.8
[M+Na-2H]- 340.01897 165.8
[M]+ 319.04375 154.5
[M]- 319.04485 154.5
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

No patent data available for this compound.