CID 59093

101913-81-9

Structural Information

Molecular Formula
C9H5ClF12O3
SMILES
C(C(=O)C(C(C(F)(F)F)(C(F)(F)F)O)Cl)C(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C9H5ClF12O3/c10-3(5(25,8(17,18)19)9(20,21)22)2(23)1-4(24,6(11,12)13)7(14,15)16/h3,24-25H,1H2
InChIKey
UXDVTDJRVGUOAJ-UHFFFAOYSA-N
Compound name
3-chloro-1,1,1,7,7,7-hexafluoro-2,6-dihydroxy-2,6-bis(trifluoromethyl)heptan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.97357 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.98085 168.7
[M+Na]+ 446.96279 177.5
[M-H]- 422.96629 153.7
[M+NH4]+ 442.00739 163.6
[M+K]+ 462.93673 173.1
[M+H-H2O]+ 406.97083 157.8
[M+HCOO]- 468.97177 171.9
[M+CH3COO]- 482.98742 216.2
[M+Na-2H]- 444.94824 171.1
[M]+ 423.97302 151.5
[M]- 423.97412 151.5
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.