CID 2776329

3-(perfluorooctyl)propanol

Structural Information

Molecular Formula
C11H7F17O
SMILES
C(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CO
InChI
InChI=1S/C11H7F17O/c12-4(13,2-1-3-29)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h29H,1-3H2
InChIKey
FQTWAKFTSLUFFS-UHFFFAOYSA-N
Compound name
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

165
Patents

478.02255 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.02983 163.2
[M+Na]+ 501.01177 168.1
[M-H]- 477.01527 167.9
[M+NH4]+ 496.05637 169.9
[M+K]+ 516.98571 176.1
[M+H-H2O]+ 461.01981 152.1
[M+HCOO]- 523.02075 182.5
[M+CH3COO]- 537.03640 233.2
[M+Na-2H]- 498.99722 162.0
[M]+ 478.02200 161.4
[M]- 478.02310 161.4
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