CID 54492672

4-[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)oxy]benzoic acid

Structural Information

Molecular Formula
C15H7F15O3
SMILES
C1=CC(=CC=C1C(=O)O)OCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C15H7F15O3/c16-9(17,5-33-7-3-1-6(2-4-7)8(31)32)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h1-4H,5H2,(H,31,32)
InChIKey
XWVRCUGVIBGBDR-UHFFFAOYSA-N
Compound name
4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

520.01556 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.02284 202.0
[M+Na]+ 543.00478 210.5
[M-H]- 519.00828 188.0
[M+NH4]+ 538.04938 170.0
[M+K]+ 558.97872 206.1
[M+H-H2O]+ 503.01282 186.1
[M+HCOO]- 565.01376 182.9
[M+CH3COO]- 579.02941 237.9
[M+Na-2H]- 540.99023 203.7
[M]+ 520.01501 180.6
[M]- 520.01611 180.6
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