CID 167547

Perfluorooctadecanoic acid

Structural Information

Molecular Formula
C18HF35O2
SMILES
C(=O)(C(C(C(C(C(C(C(C(C(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)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
InChI
InChI=1S/C18HF35O2/c19-2(20,1(54)55)3(21,22)4(23,24)5(25,26)6(27,28)7(29,30)8(31,32)9(33,34)10(35,36)11(37,38)12(39,40)13(41,42)14(43,44)15(45,46)16(47,48)17(49,50)18(51,52)53/h(H,54,55)
InChIKey
ZTSDOGSKTICNPQ-UHFFFAOYSA-N
Compound name
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-pentatriacontafluorooctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

13
References

562
Patents

913.9418 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 914.94908 152.5
[M+Na]+ 936.93102 152.5
[M+NH4]+ 931.97562 152.5
[M+K]+ 952.90496 152.5
[M-H]- 912.93452 152.5
[M+Na-2H]- 934.91647 152.5
[M]+ 913.94125 152.5
[M]- 913.94235 152.5
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