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 204.1
[M+Na]+ 439.18145 208.3
[M-H]- 415.18495 211.8
[M+NH4]+ 434.22605 213.0
[M+K]+ 455.15539 204.9
[M+H-H2O]+ 399.18949 194.1
[M+HCOO]- 461.19043 212.1
[M+CH3COO]- 475.20608 210.6
[M+Na-2H]- 437.16690 204.3
[M]+ 416.19168 199.3
[M]- 416.19278 199.3
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.