CID 211580

23402-08-6

Structural Information

Molecular Formula
C26H27ClN2OS
SMILES
COC1=CC=C(C=C1)CN2CCN(CC2)C3CC4=CC=CC=C4SC5=C3C=C(C=C5)Cl
InChI
InChI=1S/C26H27ClN2OS/c1-30-22-9-6-19(7-10-22)18-28-12-14-29(15-13-28)24-16-20-4-2-3-5-25(20)31-26-11-8-21(27)17-23(24)26/h2-11,17,24H,12-16,18H2,1H3
InChIKey
ATEJDTTZZCNIGL-UHFFFAOYSA-N
Compound name
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[(4-methoxyphenyl)methyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.15326 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.16054 209.7
[M+Na]+ 473.14248 216.0
[M-H]- 449.14598 217.3
[M+NH4]+ 468.18708 218.5
[M+K]+ 489.11642 212.0
[M+H-H2O]+ 433.15052 199.5
[M+HCOO]- 495.15146 213.5
[M+CH3COO]- 509.16711 216.2
[M+Na-2H]- 471.12793 209.0
[M]+ 450.15271 207.5
[M]- 450.15381 207.5
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.