CID 85820714

Ethyl perfluoroundecanoate

Structural Information

Molecular Formula
C13H5F21O2
SMILES
CCOC(=O)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
InChI
InChI=1S/C13H5F21O2/c1-2-36-3(35)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)34/h2H2,1H3
InChIKey
MHLVYZUAPDVWOH-UHFFFAOYSA-N
Compound name
ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

591.9954 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.00268 182.0
[M+Na]+ 614.98462 186.9
[M-H]- 590.98812 192.1
[M+NH4]+ 610.02922 194.4
[M+K]+ 630.95856 198.4
[M+H-H2O]+ 574.99266 170.5
[M+HCOO]- 636.99360 200.2
[M+CH3COO]- 651.00925 250.4
[M+Na-2H]- 612.97007 182.4
[M]+ 591.99485 180.9
[M]- 591.99595 180.9
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