CID 138394269

Dtxsid80880362

Structural Information

Molecular Formula
C7HCl4F9O2
SMILES
C(=O)(C(C(C(C(C(C(F)(Cl)Cl)(F)F)(F)Cl)(F)F)(F)Cl)(F)F)O
InChI
InChI=1S/C7HCl4F9O2/c8-3(14,2(12,13)1(21)22)5(16,17)4(9,15)6(18,19)7(10,11)20/h(H,21,22)
InChIKey
UOGSPTHZKVCIIH-UHFFFAOYSA-N
Compound name
3,5,7,7-tetrachloro-2,2,3,4,4,5,6,6,7-nonafluoroheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.8587 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.86598 159.8
[M+Na]+ 450.84792 169.0
[M-H]- 426.85142 148.3
[M+NH4]+ 445.89252 170.1
[M+K]+ 466.82186 162.7
[M+H-H2O]+ 410.85596 152.6
[M+HCOO]- 472.85690 145.9
[M+CH3COO]- 486.87255 217.6
[M+Na-2H]- 448.83337 163.5
[M]+ 427.85815 149.4
[M]- 427.85925 149.4
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.