CID 74324

2-(trifluoromethyl)thioxanthen-9-one

Structural Information

Molecular Formula
C14H7F3OS
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(S2)C=CC(=C3)C(F)(F)F
InChI
InChI=1S/C14H7F3OS/c15-14(16,17)8-5-6-12-10(7-8)13(18)9-3-1-2-4-11(9)19-12/h1-7H
InChIKey
NEWRXGDGZGIHIS-UHFFFAOYSA-N
Compound name
2-(trifluoromethyl)thioxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

145
Patents

280.01697 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.02425 156.8
[M+Na]+ 303.00619 170.1
[M+NH4]+ 298.05079 164.8
[M+K]+ 318.98013 160.6
[M-H]- 279.00969 156.5
[M+Na-2H]- 300.99164 163.1
[M]+ 280.01642 159.1
[M]- 280.01752 159.1
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