CID 3042427

1-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-(3-phenylpropyl)piperazine dimaleate

Structural Information

Molecular Formula
C27H29ClN2S
SMILES
C1CN(CCN1CCCC2=CC=CC=C2)C3CC4=CC=CC=C4SC5=C3C=C(C=C5)Cl
InChI
InChI=1S/C27H29ClN2S/c28-23-12-13-27-24(20-23)25(19-22-10-4-5-11-26(22)31-27)30-17-15-29(16-18-30)14-6-9-21-7-2-1-3-8-21/h1-5,7-8,10-13,20,25H,6,9,14-19H2
InChIKey
MEDWDHFXMSTIMQ-UHFFFAOYSA-N
Compound name
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(3-phenylpropyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.174 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.18128 210.0
[M+Na]+ 471.16322 215.4
[M-H]- 447.16672 217.0
[M+NH4]+ 466.20782 218.7
[M+K]+ 487.13716 210.1
[M+H-H2O]+ 431.17126 199.6
[M+HCOO]- 493.17220 213.4
[M+CH3COO]- 507.18785 216.0
[M+Na-2H]- 469.14867 209.3
[M]+ 448.17345 206.4
[M]- 448.17455 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.