CID 11827093

4(perfluorooctyl)-2-butanol

Structural Information

Molecular Formula
C12H9F17O
SMILES
CC(CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
InChI
InChI=1S/C12H9F17O/c1-4(30)2-3-5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h4,30H,2-3H2,1H3
InChIKey
CJFKXWNLDPYAPA-UHFFFAOYSA-N
Compound name
5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.0382 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.04548 162.9
[M+Na]+ 515.02742 163.0
[M+NH4]+ 510.07202 162.7
[M+K]+ 531.00136 163.2
[M-H]- 491.03092 161.5
[M+Na-2H]- 513.01287 163.1
[M]+ 492.03765 162.5
[M]- 492.03875 162.5
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

No patent data available for this compound.