CID 462632

[6-[[2-(trifluoromethyl)phenoxy]methyl]dithiin-3-yl]methanol

Structural Information

Molecular Formula
C13H11F3O2S2
SMILES
C1=CC=C(C(=C1)C(F)(F)F)OCC2=CC=C(SS2)CO
InChI
InChI=1S/C13H11F3O2S2/c14-13(15,16)11-3-1-2-4-12(11)18-8-10-6-5-9(7-17)19-20-10/h1-6,17H,7-8H2
InChIKey
LRCKHMGQBMFXPG-UHFFFAOYSA-N
Compound name
[6-[[2-(trifluoromethyl)phenoxy]methyl]dithiin-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

320.01526 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.02254 162.4
[M+Na]+ 343.00448 170.2
[M-H]- 319.00798 163.3
[M+NH4]+ 338.04908 176.7
[M+K]+ 358.97842 163.7
[M+H-H2O]+ 303.01252 153.2
[M+HCOO]- 365.01346 169.4
[M+CH3COO]- 379.02911 199.2
[M+Na-2H]- 340.98993 162.8
[M]+ 320.01471 160.9
[M]- 320.01581 160.9
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.