CID 10645332

4-(tridecafluorohexyl)phenol

Structural Information

Molecular Formula
C12H5F13O
SMILES
C1=CC(=CC=C1C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
InChI
InChI=1S/C12H5F13O/c13-7(14,5-1-3-6(26)4-2-5)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h1-4,26H
InChIKey
CSEXLCUTMMBMDZ-UHFFFAOYSA-N
Compound name
4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

101
Patents

412.01328 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.02056 179.6
[M+Na]+ 435.00250 189.1
[M-H]- 411.00600 167.4
[M+NH4]+ 430.04710 188.6
[M+K]+ 450.97644 184.1
[M+H-H2O]+ 395.01054 165.1
[M+HCOO]- 457.01148 178.6
[M+CH3COO]- 471.02713 220.8
[M+Na-2H]- 432.98795 182.6
[M]+ 412.01273 159.2
[M]- 412.01383 159.2
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