CID 3056861

Lu 12-312

Structural Information

Molecular Formula
C20H17F4NS
SMILES
CN1CCC(=C2C3=C(C=C(C=C3)F)SC4=C2C=C(C=C4)C(F)(F)F)CC1
InChI
InChI=1S/C20H17F4NS/c1-25-8-6-12(7-9-25)19-15-4-3-14(21)11-18(15)26-17-5-2-13(10-16(17)19)20(22,23)24/h2-5,10-11H,6-9H2,1H3
InChIKey
BREQUYTUFSOAMH-UHFFFAOYSA-N
Compound name
4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]-1-methylpiperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

379.10178 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.10906 185.5
[M+Na]+ 402.09100 193.9
[M-H]- 378.09450 186.3
[M+NH4]+ 397.13560 198.7
[M+K]+ 418.06494 185.4
[M+H-H2O]+ 362.09904 173.5
[M+HCOO]- 424.09998 189.6
[M+CH3COO]- 438.11563 193.1
[M+Na-2H]- 400.07645 184.9
[M]+ 379.10123 177.8
[M]- 379.10233 177.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe