CID 10721744

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl pyridine-3-carboxylate

Structural Information

Molecular Formula
C16H8F17NO2
SMILES
C1=CC(=CN=C1)C(=O)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C16H8F17NO2/c17-9(18,3-5-36-8(35)7-2-1-4-34-6-7)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h1-2,4,6H,3,5H2
InChIKey
VPYYGEWLNDRXQW-UHFFFAOYSA-N
Compound name
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

569.0284 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.03568 215.5
[M+Na]+ 592.01762 178.2
[M-H]- 568.02112 177.0
[M+NH4]+ 587.06222 181.1
[M+K]+ 607.99156 219.1
[M+H-H2O]+ 552.02566 197.6
[M+HCOO]- 614.02660 192.3
[M+CH3COO]- 628.04225 246.6
[M+Na-2H]- 590.00307 217.5
[M]+ 569.02785 169.0
[M]- 569.02895 169.0
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.