CID 3067913

2-trifluoromethyl-11-(1-methyl-4-piperidyl)-11h-dibenz(b,f)-1,4-oxathiepin oxalate hydrate

Structural Information

Molecular Formula
C20H20F3NOS
SMILES
CN1CCC(CC1)C2C3=C(C=CC(=C3)C(F)(F)F)OC4=CC=CC=C4S2
InChI
InChI=1S/C20H20F3NOS/c1-24-10-8-13(9-11-24)19-15-12-14(20(21,22)23)6-7-16(15)25-17-4-2-3-5-18(17)26-19/h2-7,12-13,19H,8-11H2,1H3
InChIKey
DIHFQNZHVKVWQZ-UHFFFAOYSA-N
Compound name
1-methyl-4-[8-(trifluoromethyl)-6H-benzo[b][1,5]benzoxathiepin-6-yl]piperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

379.12177 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.12905 184.5
[M+Na]+ 402.11099 193.5
[M+NH4]+ 397.15559 190.8
[M+K]+ 418.08493 186.1
[M-H]- 378.11449 185.9
[M+Na-2H]- 400.09644 187.8
[M]+ 379.12122 186.6
[M]- 379.12232 186.6
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