CID 3063537

101040-86-2

Structural Information

Molecular Formula
C26H27ClN2OS
SMILES
C1CN(CCN1CCOC2=CC=CC=C2)C3CC4=CC=CC=C4SC5=C3C=C(C=C5)Cl
InChI
InChI=1S/C26H27ClN2OS/c27-21-10-11-26-23(19-21)24(18-20-6-4-5-9-25(20)31-26)29-14-12-28(13-15-29)16-17-30-22-7-2-1-3-8-22/h1-11,19,24H,12-18H2
InChIKey
IPNMMSBKYYISMR-UHFFFAOYSA-N
Compound name
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(2-phenoxyethyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.15326 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.16054 208.8
[M+Na]+ 473.14248 214.4
[M-H]- 449.14598 216.1
[M+NH4]+ 468.18708 217.4
[M+K]+ 489.11642 210.2
[M+H-H2O]+ 433.15052 198.5
[M+HCOO]- 495.15146 212.8
[M+CH3COO]- 509.16711 215.1
[M+Na-2H]- 471.12793 208.8
[M]+ 450.15271 206.2
[M]- 450.15381 206.2
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.