CID 320086

57565-54-5

Structural Information

Molecular Formula
C10H8F6OS
SMILES
CC1=CC(=C(C=C1)S)C(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C10H8F6OS/c1-5-2-3-7(18)6(4-5)8(17,9(11,12)13)10(14,15)16/h2-4,17-18H,1H3
InChIKey
HFCVFXFBFNGDDU-UHFFFAOYSA-N
Compound name
1,1,1,3,3,3-hexafluoro-2-(5-methyl-2-sulfanylphenyl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.02002 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.02730 153.3
[M+Na]+ 313.00924 163.0
[M-H]- 289.01274 148.6
[M+NH4]+ 308.05384 169.0
[M+K]+ 328.98318 158.4
[M+H-H2O]+ 273.01728 143.5
[M+HCOO]- 335.01822 160.0
[M+CH3COO]- 349.03387 196.8
[M+Na-2H]- 310.99469 155.0
[M]+ 290.01947 146.9
[M]- 290.02057 146.9
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.