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
2
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 169.5
[M+Na]+ 515.02742 174.6
[M-H]- 491.03092 175.3
[M+NH4]+ 510.07202 177.5
[M+K]+ 531.00136 183.3
[M+H-H2O]+ 475.03546 158.7
[M+HCOO]- 537.03640 186.4
[M+CH3COO]- 551.05205 236.2
[M+Na-2H]- 513.01287 168.1
[M]+ 492.03765 167.6
[M]- 492.03875 167.6
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.