CID 2776070

(perfluoro-n-decyl)ethane

Structural Information

Molecular Formula
C12H5F21
SMILES
CCC(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H5F21/c1-2-3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h2H2,1H3
InChIKey
HUPGRQWHZOWFPQ-UHFFFAOYSA-N
Compound name
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

2100
Patents

548.0056 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.01288 175.6
[M+Na]+ 570.99482 180.6
[M-H]- 546.99832 183.0
[M+NH4]+ 566.03942 185.4
[M+K]+ 586.96876 191.7
[M+H-H2O]+ 531.00286 163.5
[M+HCOO]- 593.00380 195.4
[M+CH3COO]- 607.01945 246.4
[M+Na-2H]- 568.98027 176.2
[M]+ 548.00505 174.5
[M]- 548.00615 174.5
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

patents stripe