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]+ 320.051576 162.2
[M+Na]+ 342.033518 171.3
[M-H]- 318.037024 155.9
[M+NH4]+ 337.078123 175.0
[M+K]+ 358.007458 168.1
[M+H-H2O]+ 302.041560 150.3
[M+HCOO]- 364.042501 172.0
[M+CH3COO]- 378.058151 204.8
[M+Na-2H]- 340.018966 165.8
[M]+ 319.04375142 154.5
[M]- 319.04484858 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.