CID 462634

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

Structural Information

Molecular Formula
C12H11FO2S2
SMILES
C1=CC=C(C(=C1)OCC2=CC=C(SS2)CO)F
InChI
InChI=1S/C12H11FO2S2/c13-11-3-1-2-4-12(11)15-8-10-6-5-9(7-14)16-17-10/h1-6,14H,7-8H2
InChIKey
XXIZITVYJNRTKD-UHFFFAOYSA-N
Compound name
[6-[(2-fluorophenoxy)methyl]dithiin-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

270.01846 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.02574 152.0
[M+Na]+ 293.00768 160.0
[M-H]- 269.01118 155.8
[M+NH4]+ 288.05228 168.4
[M+K]+ 308.98162 154.1
[M+H-H2O]+ 253.01572 144.7
[M+HCOO]- 315.01666 162.9
[M+CH3COO]- 329.03231 191.2
[M+Na-2H]- 290.99313 153.1
[M]+ 270.01791 152.9
[M]- 270.01901 152.9
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