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

No literature data available for this compound.

Patent stripe

patents stripe