CID 462637

[6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]dithiin-3-yl]methanol

Structural Information

Molecular Formula
C13H10ClF3O2S2
SMILES
C1=CC(=C(C=C1C(F)(F)F)Cl)OCC2=CC=C(SS2)CO
InChI
InChI=1S/C13H10ClF3O2S2/c14-11-5-8(13(15,16)17)1-4-12(11)19-7-10-3-2-9(6-18)20-21-10/h1-5,18H,6-7H2
InChIKey
HRHCYQZODDNAGL-UHFFFAOYSA-N
Compound name
[6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]dithiin-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

353.9763 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.98358 165.7
[M+Na]+ 376.96552 174.7
[M-H]- 352.96902 167.1
[M+NH4]+ 372.01012 179.8
[M+K]+ 392.93946 166.9
[M+H-H2O]+ 336.97356 157.7
[M+HCOO]- 398.97450 168.3
[M+CH3COO]- 412.99015 203.9
[M+Na-2H]- 374.95097 165.4
[M]+ 353.97575 166.6
[M]- 353.97685 166.6
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

No patent data available for this compound.