CID 53426442

58253-65-9

Structural Information

Molecular Formula
C16H5F17O3
SMILES
C1=CC(=CC=C1C(=O)O)OC(=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/C16H5F17O3/c17-7(8(18)36-6-3-1-5(2-4-6)9(34)35)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h1-4H,(H,34,35)
InChIKey
RTJMWSSYXGAREM-UHFFFAOYSA-N
Compound name
4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

567.9967 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.00398 171.7
[M+Na]+ 590.98592 179.5
[M-H]- 566.98942 180.7
[M+NH4]+ 586.03052 183.4
[M+K]+ 606.95986 185.5
[M+H-H2O]+ 550.99396 191.1
[M+HCOO]- 612.99490 188.9
[M+CH3COO]- 627.01055 245.0
[M+Na-2H]- 588.97137 206.4
[M]+ 567.99615 168.0
[M]- 567.99725 168.0
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

patents stripe