CID 3043302

1-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-(4-pyridinyl)piperazine maleate (1:2)

Structural Information

Molecular Formula
C23H22ClN3S
SMILES
C1CN(CCN1C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl)C5=CC=NC=C5
InChI
InChI=1S/C23H22ClN3S/c24-18-5-6-23-20(16-18)21(15-17-3-1-2-4-22(17)28-23)27-13-11-26(12-14-27)19-7-9-25-10-8-19/h1-10,16,21H,11-15H2
InChIKey
ZWFCTCYWQQOHSL-UHFFFAOYSA-N
Compound name
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-pyridin-4-ylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.12228 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.12956 197.8
[M+Na]+ 430.11150 213.5
[M+NH4]+ 425.15610 207.1
[M+K]+ 446.08544 201.6
[M-H]- 406.11500 204.8
[M+Na-2H]- 428.09695 206.3
[M]+ 407.12173 203.1
[M]- 407.12283 203.1
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.