CID 338731

Nsc362467

Structural Information

Molecular Formula
C16H14F12O2S
SMILES
CC(C)(C)C1=CC(=C(C(=C1)C(C(F)(F)F)(C(F)(F)F)O)S)C(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C16H14F12O2S/c1-10(2,3)6-4-7(11(29,13(17,18)19)14(20,21)22)9(31)8(5-6)12(30,15(23,24)25)16(26,27)28/h4-5,29-31H,1-3H3
InChIKey
KMTSNMKHNRGHEY-UHFFFAOYSA-N
Compound name
2-[5-tert-butyl-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-sulfanylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.05228 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.05956 197.3
[M+Na]+ 521.04150 205.5
[M-H]- 497.04500 184.9
[M+NH4]+ 516.08610 203.6
[M+K]+ 537.01544 200.5
[M+H-H2O]+ 481.04954 183.5
[M+HCOO]- 543.05048 189.4
[M+CH3COO]- 557.06613 232.1
[M+Na-2H]- 519.02695 198.2
[M]+ 498.05173 181.4
[M]- 498.05283 181.4
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

No patent data available for this compound.