CID 58140

100991-87-5

Structural Information

Molecular Formula
C9H8F6O3
SMILES
C1=COC(=C1)C(CC(C(F)(F)F)(C(F)(F)F)O)O
InChI
InChI=1S/C9H8F6O3/c10-8(11,12)7(17,9(13,14)15)4-5(16)6-2-1-3-18-6/h1-3,5,16-17H,4H2
InChIKey
GTTCBZHGVSTRQO-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-1-(furan-2-yl)-3-(trifluoromethyl)butane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.03775 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.04503 150.2
[M+Na]+ 301.02697 157.8
[M-H]- 277.03047 144.3
[M+NH4]+ 296.07157 164.9
[M+K]+ 317.00091 156.2
[M+H-H2O]+ 261.03501 141.4
[M+HCOO]- 323.03595 160.1
[M+CH3COO]- 337.05160 190.2
[M+Na-2H]- 299.01242 154.5
[M]+ 278.03720 141.9
[M]- 278.03830 141.9
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.