CID 3068907

83975-62-6

Structural Information

Molecular Formula
C20H22FNO2S
SMILES
CN1CCC(CC1)C2C3=C(C=CC(=C3)OC)SC4=C(O2)C=CC(=C4)F
InChI
InChI=1S/C20H22FNO2S/c1-22-9-7-13(8-10-22)20-16-12-15(23-2)4-6-18(16)25-19-11-14(21)3-5-17(19)24-20/h3-6,11-13,20H,7-10H2,1-2H3
InChIKey
IOGCXLMTOYRHSM-UHFFFAOYSA-N
Compound name
4-(2-fluoro-8-methoxy-6H-benzo[b][4,1]benzoxathiepin-6-yl)-1-methylpiperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.13553 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.14281 181.3
[M+Na]+ 382.12475 187.3
[M-H]- 358.12825 188.0
[M+NH4]+ 377.16935 193.4
[M+K]+ 398.09869 187.2
[M+H-H2O]+ 342.13279 173.4
[M+HCOO]- 404.13373 189.8
[M+CH3COO]- 418.14938 190.2
[M+Na-2H]- 380.11020 182.1
[M]+ 359.13498 178.3
[M]- 359.13608 178.3
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.