CID 2775491

Methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoate

Structural Information

Molecular Formula
C12H3F21O2
SMILES
COC(=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/C12H3F21O2/c1-35-2(34)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/h1H3
InChIKey
CJFAZQXPXXDAQR-UHFFFAOYSA-N
Compound name
methyl 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
3
Annotation Hits

0
References

40
Patents

577.9798 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.98708 178.5
[M+Na]+ 600.96902 183.5
[M-H]- 576.97252 188.9
[M+NH4]+ 596.01362 190.9
[M+K]+ 616.94296 194.7
[M+H-H2O]+ 560.97706 167.1
[M+HCOO]- 622.97800 197.0
[M+CH3COO]- 636.99365 248.2
[M+Na-2H]- 598.95447 179.3
[M]+ 577.97925 177.5
[M]- 577.98035 177.5
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