CID 217942

39920-44-0

Structural Information

Molecular Formula
C26H28N2OS
SMILES
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C26H28N2OS/c1-27-13-15-28(16-14-27)24-17-21-9-5-6-10-25(21)30-26-12-11-22(18-23(24)26)29-19-20-7-3-2-4-8-20/h2-12,18,24H,13-17,19H2,1H3
InChIKey
FSMUCBDTFAHEDV-UHFFFAOYSA-N
Compound name
1-methyl-4-(3-phenylmethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.19223 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.19951 203.7
[M+Na]+ 439.18145 217.8
[M+NH4]+ 434.22605 212.6
[M+K]+ 455.15539 206.4
[M-H]- 415.18495 210.9
[M+Na-2H]- 437.16690 211.6
[M]+ 416.19168 208.6
[M]- 416.19278 208.6
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.