CID 69284802

850808-70-7

Structural Information

Molecular Formula
C17H13F3OS
SMILES
C=CCC1(C2=CC=CC=C2SC3=C1C=C(C=C3)C(F)(F)F)O
InChI
InChI=1S/C17H13F3OS/c1-2-9-16(21)12-5-3-4-6-14(12)22-15-8-7-11(10-13(15)16)17(18,19)20/h2-8,10,21H,1,9H2
InChIKey
SDJYSPKYXOWJHB-UHFFFAOYSA-N
Compound name
9-prop-2-enyl-2-(trifluoromethyl)thioxanthen-9-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

322.06393 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.071206 168.8
[M+Na]+ 345.053148 178.7
[M-H]- 321.056654 168.8
[M+NH4]+ 340.097753 187.3
[M+K]+ 361.027088 171.5
[M+H-H2O]+ 305.061190 160.4
[M+HCOO]- 367.062131 177.9
[M+CH3COO]- 381.077781 204.0
[M+Na-2H]- 343.038596 173.4
[M]+ 322.06338142 166.7
[M]- 322.06447858 166.7
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