CID 12871980

80791-12-4

Structural Information

Molecular Formula
C16H7F17O2
SMILES
COC(=O)C1=CC=C(C=C1)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/c1-35-8(34)6-2-4-7(5-3-6)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h2-5H,1H3
InChIKey
UOZJBVUVOFTXGP-UHFFFAOYSA-N
Compound name
methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 162.1
[M+Na]+ 577.00668 162.3
[M+NH4]+ 572.05128 161.9
[M+K]+ 592.98062 162.6
[M-H]- 553.01018 160.8
[M+Na-2H]- 574.99213 162.5
[M]+ 554.01691 161.7
[M]- 554.01801 161.7
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.