CID 138396369

Dtxsid80896165

Structural Information

Molecular Formula
C19H11Cl2F17O2
SMILES
CC(=O)OC1=C(C=C(C=C1)Cl)CC(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)Cl
InChI
InChI=1S/C19H11Cl2F17O2/c1-7(39)40-11-3-2-9(20)4-8(11)5-10(21)6-12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)19(36,37)38/h2-4,10H,5-6H2,1H3
InChIKey
NVGMZQYQNNPDAJ-UHFFFAOYSA-N
Compound name
[4-chloro-2-(2-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

663.98645 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.99373 192.3
[M+Na]+ 686.97567 200.2
[M-H]- 662.97917 201.7
[M+NH4]+ 682.02027 205.8
[M+K]+ 702.94961 209.2
[M+H-H2O]+ 646.98371 205.8
[M+HCOO]- 708.98465 211.9
[M+CH3COO]- 723.00030 259.5
[M+Na-2H]- 684.96112 191.5
[M]+ 663.98590 195.3
[M]- 663.98700 195.3
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

No patent data available for this compound.