CID 209469

8-chloro-10-(4-benzylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin maleate hemihydrate

Structural Information

Molecular Formula
C25H25ClN2S
SMILES
C1CN(CCN1CC2=CC=CC=C2)C3CC4=CC=CC=C4SC5=C3C=C(C=C5)Cl
InChI
InChI=1S/C25H25ClN2S/c26-21-10-11-25-22(17-21)23(16-20-8-4-5-9-24(20)29-25)28-14-12-27(13-15-28)18-19-6-2-1-3-7-19/h1-11,17,23H,12-16,18H2
InChIKey
BXWPSMRLJNXJMY-UHFFFAOYSA-N
Compound name
1-benzyl-4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.1427 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.14998 202.0
[M+Na]+ 443.13192 208.3
[M-H]- 419.13542 209.5
[M+NH4]+ 438.17652 211.9
[M+K]+ 459.10586 203.5
[M+H-H2O]+ 403.13996 192.0
[M+HCOO]- 465.14090 206.1
[M+CH3COO]- 479.15655 208.9
[M+Na-2H]- 441.11737 202.2
[M]+ 420.14215 197.9
[M]- 420.14325 197.9
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.