CID 36956

34848-26-5

Structural Information

Molecular Formula
C9H8F6O2S
SMILES
C1=CSC(=C1)C(CC(C(F)(F)F)(C(F)(F)F)O)O
InChI
InChI=1S/C9H8F6O2S/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
NUOPJVGPZYHERM-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-1-thiophen-2-yl-3-(trifluoromethyl)butane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.01492 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.02220 154.3
[M+Na]+ 317.00414 161.7
[M-H]- 293.00764 147.6
[M+NH4]+ 312.04874 170.1
[M+K]+ 332.97808 157.9
[M+H-H2O]+ 277.01218 145.1
[M+HCOO]- 339.01312 159.8
[M+CH3COO]- 353.02877 191.8
[M+Na-2H]- 314.98959 154.7
[M]+ 294.01437 146.6
[M]- 294.01547 146.6
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.