CID 3063547

1-(2-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-(2-(phenylthio)ethyl)piperazine

Structural Information

Molecular Formula
C26H27ClN2S2
SMILES
C1CN(CCN1CCSC2=CC=CC=C2)C3CC4=C(C=CC(=C4)Cl)SC5=CC=CC=C35
InChI
InChI=1S/C26H27ClN2S2/c27-21-10-11-25-20(18-21)19-24(23-8-4-5-9-26(23)31-25)29-14-12-28(13-15-29)16-17-30-22-6-2-1-3-7-22/h1-11,18,24H,12-17,19H2
InChIKey
KZQDWXZREGMEAM-UHFFFAOYSA-N
Compound name
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-(2-phenylsulfanylethyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.13043 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.13771 209.3
[M+Na]+ 489.11965 214.8
[M-H]- 465.12315 215.9
[M+NH4]+ 484.16425 217.7
[M+K]+ 505.09359 209.8
[M+H-H2O]+ 449.12769 200.4
[M+HCOO]- 511.12863 208.6
[M+CH3COO]- 525.14428 214.9
[M+Na-2H]- 487.10510 208.3
[M]+ 466.12988 206.4
[M]- 466.13098 206.4
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.