CID 4398694

4-[(pentadecafluoroheptyl)oxy]benzoic acid

Structural Information

Molecular Formula
C14H5F15O3
SMILES
C1=CC(=CC=C1C(=O)O)OC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C14H5F15O3/c15-8(16,9(17,18)11(21,22)13(25,26)27)10(19,20)12(23,24)14(28,29)32-6-3-1-5(2-4-6)7(30)31/h1-4H,(H,30,31)
InChIKey
SCFGBURIURDZFF-UHFFFAOYSA-N
Compound name
4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

505.9999 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.00718 197.5
[M+Na]+ 528.98912 206.5
[M-H]- 504.99262 183.7
[M+NH4]+ 524.03372 166.3
[M+K]+ 544.96306 202.2
[M+H-H2O]+ 488.99716 181.9
[M+HCOO]- 550.99810 179.5
[M+CH3COO]- 565.01375 235.3
[M+Na-2H]- 526.97457 199.7
[M]+ 505.99935 175.9
[M]- 506.00045 175.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe