CID 2737217

Ethyl perfluorododecanoate

Structural Information

Molecular Formula
C14H5F23O2
SMILES
CCOC(=O)C(C(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)(F)F
InChI
InChI=1S/C14H5F23O2/c1-2-39-3(38)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)13(33,34)14(35,36)37/h2H2,1H3
InChIKey
UQZFWRDNDBASDI-UHFFFAOYSA-N
Compound name
ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

14
Patents

641.99225 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.99953 189.9
[M+Na]+ 664.98147 194.2
[M-H]- 640.98497 200.9
[M+NH4]+ 660.02607 202.8
[M+K]+ 680.95541 207.0
[M+H-H2O]+ 624.98951 177.7
[M+HCOO]- 686.99045 207.4
[M+CH3COO]- 701.00610 256.4
[M+Na-2H]- 662.96692 190.6
[M]+ 641.99170 188.7
[M]- 641.99280 188.7
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