CID 59094

Nsc664301

Structural Information

Molecular Formula
C11H9ClF12O3
SMILES
C(CCl)C(C(=O)CC(C(F)(F)F)(C(F)(F)F)O)C(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C11H9ClF12O3/c12-2-1-4(7(27,10(19,20)21)11(22,23)24)5(25)3-6(26,8(13,14)15)9(16,17)18/h4,26-27H,1-3H2
InChIKey
KCSCCVGBCPYEOH-UHFFFAOYSA-N
Compound name
3-(2-chloroethyl)-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

452.00485 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.01213 177.9
[M+Na]+ 474.99407 169.7
[M-H]- 450.99757 170.0
[M+NH4]+ 470.03867 171.1
[M+K]+ 490.96801 181.1
[M+H-H2O]+ 435.00211 166.6
[M+HCOO]- 497.00305 178.7
[M+CH3COO]- 511.01870 221.5
[M+Na-2H]- 472.97952 179.3
[M]+ 452.00430 163.7
[M]- 452.00540 163.7
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.