CID 36969

34848-41-4

Structural Information

Molecular Formula
C10H10F6O2S
SMILES
CC(C(C1=CC=CS1)O)C(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C10H10F6O2S/c1-5(7(17)6-3-2-4-19-6)8(18,9(11,12)13)10(14,15)16/h2-5,7,17-18H,1H3
InChIKey
LGWYICSMQCIHDN-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-2-methyl-1-thiophen-2-yl-3-(trifluoromethyl)butane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.03058 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.03786 157.9
[M+Na]+ 331.01980 164.6
[M-H]- 307.02330 151.2
[M+NH4]+ 326.06440 173.2
[M+K]+ 346.99374 161.2
[M+H-H2O]+ 291.02784 148.8
[M+HCOO]- 353.02878 162.2
[M+CH3COO]- 367.04443 195.6
[M+Na-2H]- 329.00525 157.0
[M]+ 308.03003 150.0
[M]- 308.03113 150.0
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.