CID 209244

19545-13-2

Structural Information

Molecular Formula
C21H25NOS
SMILES
CN1CCC(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)OC
InChI
InChI=1S/C21H25NOS/c1-22-11-9-15(10-12-22)18-13-16-5-3-4-6-20(16)24-21-8-7-17(23-2)14-19(18)21/h3-8,14-15,18H,9-13H2,1-2H3
InChIKey
VQRDZUYQAPWTHQ-UHFFFAOYSA-N
Compound name
4-(3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methylpiperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.16568 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.17296 180.6
[M+Na]+ 362.15490 193.2
[M+NH4]+ 357.19950 190.2
[M+K]+ 378.12884 183.3
[M-H]- 338.15840 186.3
[M+Na-2H]- 360.14035 186.9
[M]+ 339.16513 184.8
[M]- 339.16623 184.8
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.