CID 204788

10-(4-(3-acetoxypropyl)piperazino)-10,11-dihydrodibenzo(b,f)thiepin bis(hydrogen maleate)

Structural Information

Molecular Formula
C23H28N2O2S
SMILES
CC(=O)OCCCN1CCN(CC1)C2CC3=CC=CC=C3SC4=CC=CC=C24
InChI
InChI=1S/C23H28N2O2S/c1-18(26)27-16-6-11-24-12-14-25(15-13-24)21-17-19-7-2-4-9-22(19)28-23-10-5-3-8-20(21)23/h2-5,7-10,21H,6,11-17H2,1H3
InChIKey
HYBZUNSEZJRILK-UHFFFAOYSA-N
Compound name
3-[4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.18716 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.19444 195.2
[M+Na]+ 419.17638 198.1
[M-H]- 395.17988 199.9
[M+NH4]+ 414.22098 205.0
[M+K]+ 435.15032 196.5
[M+H-H2O]+ 379.18442 186.2
[M+HCOO]- 441.18536 202.4
[M+CH3COO]- 455.20101 201.7
[M+Na-2H]- 417.16183 194.9
[M]+ 396.18661 191.9
[M]- 396.18771 191.9
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.