CID 207047

4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinepropanol propanoate dimaleate

Structural Information

Molecular Formula
C24H29ClN2O2S
SMILES
CCC(=O)OCCCN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C24H29ClN2O2S/c1-2-24(28)29-15-5-10-26-11-13-27(14-12-26)21-16-18-6-3-4-7-22(18)30-23-9-8-19(25)17-20(21)23/h3-4,6-9,17,21H,2,5,10-16H2,1H3
InChIKey
NETJJUQXEDZTST-UHFFFAOYSA-N
Compound name
3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.16382 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.17110 204.1
[M+Na]+ 467.15304 208.7
[M-H]- 443.15654 208.7
[M+NH4]+ 462.19764 213.4
[M+K]+ 483.12698 206.1
[M+H-H2O]+ 427.16108 195.0
[M+HCOO]- 489.16202 206.8
[M+CH3COO]- 503.17767 210.4
[M+Na-2H]- 465.13849 202.6
[M]+ 444.16327 203.6
[M]- 444.16437 203.6
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.