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

literature stripe

Patent stripe

patents stripe