CID 210833

21728-67-6

Structural Information

Molecular Formula
C22H25NS
SMILES
C1CCN(CC1)CC2=C(C3=CC=CC=C3SCC2)C4=CC=CC=C4
InChI
InChI=1S/C22H25NS/c1-3-9-18(10-4-1)22-19(17-23-14-7-2-8-15-23)13-16-24-21-12-6-5-11-20(21)22/h1,3-6,9-12H,2,7-8,13-17H2
InChIKey
XPMHIFSUJOBICL-UHFFFAOYSA-N
Compound name
1-[(5-phenyl-2,3-dihydro-1-benzothiepin-4-yl)methyl]piperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.17078 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.17806 182.6
[M+Na]+ 358.16000 195.7
[M+NH4]+ 353.20460 192.4
[M+K]+ 374.13394 184.7
[M-H]- 334.16350 190.0
[M+Na-2H]- 356.14545 191.6
[M]+ 335.17023 187.3
[M]- 335.17133 187.3
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.