CID 25312

10487-11-3

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
1
Annotation Hits

0
References

9
Patents

390.01254 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.01982 184.9
[M+Na]+ 413.00176 184.5
[M+NH4]+ 408.04636 183.6
[M+K]+ 428.97570 183.3
[M-H]- 389.00526 178.9
[M+Na-2H]- 410.98721 182.1
[M]+ 390.01199 182.9
[M]- 390.01309 182.9
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