CID 6481178

[6-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]dithiin-3-yl]methanol

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
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

patents stripe