CID 2782209

1-(perfluoro-n-octyl)dodecane

Structural Information

Molecular Formula
C20H25F17
SMILES
CCCCCCCCCCCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C20H25F17/c1-2-3-4-5-6-7-8-9-10-11-12-13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h2-12H2,1H3
InChIKey
XYGYVZPNAGJLRE-UHFFFAOYSA-N
Compound name
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroicosane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

15
Patents

588.16846 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.17574 197.5
[M+Na]+ 611.15768 202.1
[M-H]- 587.16118 199.2
[M+NH4]+ 606.20228 205.1
[M+K]+ 627.13162 213.1
[M+H-H2O]+ 571.16572 186.0
[M+HCOO]- 633.16666 214.9
[M+CH3COO]- 647.18231 255.9
[M+Na-2H]- 609.14313 192.9
[M]+ 588.16791 195.8
[M]- 588.16901 195.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe