CID 138394916

Dtxsid60881352

Structural Information

Molecular Formula
C9HCl5F12O2
SMILES
C(=O)(C(C(C(C(C(C(C(C(F)(Cl)Cl)(F)F)(F)Cl)(F)F)(F)Cl)(F)F)(F)Cl)(F)F)O
InChI
InChI=1S/C9HCl5F12O2/c10-3(17,2(15,16)1(27)28)6(20,21)4(11,18)7(22,23)5(12,19)8(24,25)9(13,14)26/h(H,27,28)
InChIKey
JWSKHORSAVUYNT-UHFFFAOYSA-N
Compound name
3,5,7,9,9-pentachloro-2,2,3,4,4,5,6,6,7,8,8,9-dodecafluorononanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.82275 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.83003 179.0
[M+Na]+ 566.81197 187.0
[M-H]- 542.81547 165.2
[M+NH4]+ 561.85657 186.9
[M+K]+ 582.78591 180.8
[M+H-H2O]+ 526.82001 169.9
[M+HCOO]- 588.82095 195.0
[M+CH3COO]- 602.83660 234.9
[M+Na-2H]- 564.79742 181.5
[M]+ 543.82220 164.0
[M]- 543.82330 164.0
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.