CID 59106

101913-94-4

Structural Information

Molecular Formula
C9H6Cl6F6O3
SMILES
C(C(=O)CC(C(F)(F)Cl)(C(F)(Cl)Cl)O)C(C(F)(F)Cl)(C(F)(Cl)Cl)O
InChI
InChI=1S/C9H6Cl6F6O3/c10-6(11,16)4(23,8(14,18)19)1-3(22)2-5(24,7(12,13)17)9(15,20)21/h23-24H,1-2H2
InChIKey
FDJJAEFMAYVZRV-UHFFFAOYSA-N
Compound name
1,1,7,7-tetrachloro-2,6-bis[chloro(difluoro)methyl]-1,7-difluoro-2,6-dihydroxyheptan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.83524 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.84252 177.6
[M+Na]+ 508.82446 183.0
[M-H]- 484.82796 165.7
[M+NH4]+ 503.86906 184.1
[M+K]+ 524.79840 178.0
[M+H-H2O]+ 468.83250 173.1
[M+HCOO]- 530.83344 156.2
[M+CH3COO]- 544.84909 224.7
[M+Na-2H]- 506.80991 178.1
[M]+ 485.83469 168.0
[M]- 485.83579 168.0
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.