CID 1361334

Smi-4a

Structural Information

Molecular Formula
C11H6F3NO2S
SMILES
C1=CC(=CC(=C1)C(F)(F)F)/C=C\2/C(=O)NC(=O)S2
InChI
InChI=1S/C11H6F3NO2S/c12-11(13,14)7-3-1-2-6(4-7)5-8-9(16)15-10(17)18-8/h1-5H,(H,15,16,17)/b8-5-
InChIKey
NGJLOFCOEOHFKQ-YVMONPNESA-N
Compound name
(5Z)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

25
References

155
Patents

273.00714 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.01442 154.7
[M+Na]+ 295.99636 164.5
[M-H]- 271.99986 155.4
[M+NH4]+ 291.04096 171.5
[M+K]+ 311.97030 158.5
[M+H-H2O]+ 256.00440 146.4
[M+HCOO]- 318.00534 166.4
[M+CH3COO]- 332.02099 189.6
[M+Na-2H]- 293.98181 153.5
[M]+ 273.00659 149.8
[M]- 273.00769 149.8
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