CID 54095703

Benzyl heptadecafluorononanoate

Structural Information

Molecular Formula
C16H7F17O2
SMILES
C1=CC=C(C=C1)COC(=O)C(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/C16H7F17O2/c17-9(18,8(34)35-6-7-4-2-1-3-5-7)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h1-5H,6H2
InChIKey
MWYMNQGTKJSXRY-UHFFFAOYSA-N
Compound name
benzyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

554.01746 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.02474 211.2
[M+Na]+ 577.00668 175.4
[M-H]- 553.01018 174.8
[M+NH4]+ 572.05128 178.7
[M+K]+ 592.98062 215.1
[M+H-H2O]+ 537.01472 194.0
[M+HCOO]- 599.01566 190.2
[M+CH3COO]- 613.03131 244.5
[M+Na-2H]- 574.99213 212.9
[M]+ 554.01691 166.8
[M]- 554.01801 166.8
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