CID 59091

4-heptanone, 2,6-bis(chlorodifluoromethyl)-1,7-dichloro-2,6-dihydroxy-1,1,7,7-tetrafluoro-

Structural Information

Molecular Formula
C9H6Cl4F8O3
SMILES
C(C(=O)CC(C(F)(F)Cl)(C(F)(F)Cl)O)C(C(F)(F)Cl)(C(F)(F)Cl)O
InChI
InChI=1S/C9H6Cl4F8O3/c10-6(14,15)4(23,7(11,16)17)1-3(22)2-5(24,8(12,18)19)9(13,20)21/h23-24H,1-2H2
InChIKey
FKYJZNQRMGYNOF-UHFFFAOYSA-N
Compound name
1,7-dichloro-2,6-bis[chloro(difluoro)methyl]-1,1,7,7-tetrafluoro-2,6-dihydroxyheptan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.89432 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.90160 167.0
[M+Na]+ 476.88354 175.0
[M-H]- 452.88704 155.2
[M+NH4]+ 471.92814 175.9
[M+K]+ 492.85748 168.5
[M+H-H2O]+ 436.89158 160.8
[M+HCOO]- 498.89252 152.4
[M+CH3COO]- 512.90817 219.7
[M+Na-2H]- 474.86899 170.5
[M]+ 453.89377 158.2
[M]- 453.89487 158.2
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.