CID 3068920

83986-20-3

Structural Information

Molecular Formula
C20H20F3NOS
SMILES
CN1CCC(CC1)C2C3=C(C=CC(=C3)C(F)(F)F)SC4=CC=CC=C4O2
InChI
InChI=1S/C20H20F3NOS/c1-24-10-8-13(9-11-24)19-15-12-14(20(21,22)23)6-7-17(15)26-18-5-3-2-4-16(18)25-19/h2-7,12-13,19H,8-11H2,1H3
InChIKey
RYDOVMQNSGUINS-UHFFFAOYSA-N
Compound name
1-methyl-4-[8-(trifluoromethyl)-6H-benzo[c][1,5]benzoxathiepin-6-yl]piperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 181.7
[M+Na]+ 402.11099 187.6
[M-H]- 378.11449 185.6
[M+NH4]+ 397.15559 192.9
[M+K]+ 418.08493 186.5
[M+H-H2O]+ 362.11903 172.5
[M+HCOO]- 424.11997 186.7
[M+CH3COO]- 438.13562 189.5
[M+Na-2H]- 400.09644 183.0
[M]+ 379.12122 174.7
[M]- 379.12232 174.7
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

No patent data available for this compound.