CID 59095

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

Structural Information

Molecular Formula
C9H6Cl2F10O3
SMILES
C(C(=O)CC(C(F)(F)F)(C(F)(F)Cl)O)C(C(F)(F)F)(C(F)(F)Cl)O
InChI
InChI=1S/C9H6Cl2F10O3/c10-6(12,13)4(23,8(16,17)18)1-3(22)2-5(24,7(11,14)15)9(19,20)21/h23-24H,1-2H2
InChIKey
HYRVFUYATWPFFE-UHFFFAOYSA-N
Compound name
1-chloro-6-[chloro(difluoro)methyl]-1,1,7,7,7-pentafluoro-2,6-dihydroxy-2-(trifluoromethyl)heptan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.95343 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.96071 166.0
[M+Na]+ 444.94265 174.9
[M-H]- 420.94615 152.9
[M+NH4]+ 439.98725 163.6
[M+K]+ 460.91659 169.2
[M+H-H2O]+ 404.95069 157.1
[M+HCOO]- 466.95163 158.3
[M+CH3COO]- 480.96728 214.9
[M+Na-2H]- 442.92810 170.2
[M]+ 421.95288 153.9
[M]- 421.95398 153.9
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.