CID 25312

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

Structural Information

Molecular Formula
C9H6F12O3
SMILES
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/C9H6F12O3/c10-6(11,12)4(23,7(13,14)15)1-3(22)2-5(24,8(16,17)18)9(19,20)21/h23-24H,1-2H2
InChIKey
UTINOFCCXUSLQP-UHFFFAOYSA-N
Compound name
1,1,1,7,7,7-hexafluoro-2,6-dihydroxy-2,6-bis(trifluoromethyl)heptan-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
Patents

390.01254 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.019816 170.5
[M+Na]+ 413.001758 178.6
[M-H]- 389.005264 154.9
[M+NH4]+ 408.046363 155.3
[M+K]+ 428.975698 175.6
[M+H-H2O]+ 373.009800 158.5
[M+HCOO]- 435.010741 167.7
[M+CH3COO]- 449.026391 212.1
[M+Na-2H]- 410.987206 173.3
[M]+ 390.01199142 151.3
[M]- 390.01308858 151.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe