CID 50143

68325-20-2

Structural Information

Molecular Formula
C9H8F12O3
SMILES
C(C(CC(C(F)(F)F)(C(F)(F)F)O)O)C(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C9H8F12O3/c10-6(11,12)4(23,7(13,14)15)1-3(22)2-5(24,8(16,17)18)9(19,20)21/h3,22-24H,1-2H2
InChIKey
XZAWDIMRXPIAIM-UHFFFAOYSA-N
Compound name
1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)heptane-2,4,6-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

392.02817 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.03545 171.7
[M+Na]+ 415.01739 179.0
[M-H]- 391.02089 154.7
[M+NH4]+ 410.06199 153.9
[M+K]+ 430.99133 176.0
[M+H-H2O]+ 375.02543 159.9
[M+HCOO]- 437.02637 166.5
[M+CH3COO]- 451.04202 210.8
[M+Na-2H]- 413.00284 174.1
[M]+ 392.02762 151.4
[M]- 392.02872 151.4
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

patents stripe