CID 74222430

Ttc-352

Structural Information

Molecular Formula
C20H13FO3S
SMILES
C1=CC(=CC=C1C2=C(SC3=C2C=CC(=C3)O)OC4=CC=C(C=C4)O)F
InChI
InChI=1S/C20H13FO3S/c21-13-3-1-12(2-4-13)19-17-10-7-15(23)11-18(17)25-20(19)24-16-8-5-14(22)6-9-16/h1-11,22-23H
InChIKey
UDBMVVLTKJMPCJ-UHFFFAOYSA-N
Compound name
3-(4-fluorophenyl)-2-(4-hydroxyphenoxy)-1-benzothiophen-6-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

31
Patents

352.05695 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.06423 178.0
[M+Na]+ 375.04617 189.5
[M-H]- 351.04967 186.6
[M+NH4]+ 370.09077 193.5
[M+K]+ 391.02011 182.3
[M+H-H2O]+ 335.05421 170.3
[M+HCOO]- 397.05515 195.4
[M+CH3COO]- 411.07080 189.8
[M+Na-2H]- 373.03162 179.4
[M]+ 352.05640 181.8
[M]- 352.05750 181.8
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