CID 108389

Einecs 261-907-7

Structural Information

Molecular Formula
C20H23NO2S
SMILES
CN1CCC(CC1)C2(C3=C(C(=CC4=CC=CC=C42)OC)SC=C3)O
InChI
InChI=1S/C20H23NO2S/c1-21-10-7-15(8-11-21)20(22)16-6-4-3-5-14(16)13-18(23-2)19-17(20)9-12-24-19/h3-6,9,12-13,15,22H,7-8,10-11H2,1-2H3
InChIKey
AAYKXJAFSKIHRK-UHFFFAOYSA-N
Compound name
8-methoxy-2-(1-methylpiperidin-4-yl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

341.14496 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.15224 183.1
[M+Na]+ 364.13418 189.6
[M-H]- 340.13768 189.7
[M+NH4]+ 359.17878 200.0
[M+K]+ 380.10812 187.3
[M+H-H2O]+ 324.14222 176.9
[M+HCOO]- 386.14316 193.9
[M+CH3COO]- 400.15881 192.4
[M+Na-2H]- 362.11963 183.2
[M]+ 341.14441 181.1
[M]- 341.14551 181.1
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