CID 12654312

2,4-dichloro-10-(4-(2-hydroxyethyl)piperazino)-10,11-dihydrodibenzo(b,f)thiepin maleate

Structural Information

Molecular Formula
C20H22Cl2N2OS
SMILES
C1CN(CCN1CCO)C2CC3=C(C(=CC(=C3)Cl)Cl)SC4=CC=CC=C24
InChI
InChI=1S/C20H22Cl2N2OS/c21-15-11-14-12-18(24-7-5-23(6-8-24)9-10-25)16-3-1-2-4-19(16)26-20(14)17(22)13-15/h1-4,11,13,18,25H,5-10,12H2
InChIKey
NDYOEFUQBPKVQL-UHFFFAOYSA-N
Compound name
2-[4-(1,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.08298 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.09026 190.0
[M+Na]+ 431.07220 197.9
[M-H]- 407.07570 193.5
[M+NH4]+ 426.11680 201.2
[M+K]+ 447.04614 194.3
[M+H-H2O]+ 391.08024 181.9
[M+HCOO]- 453.08118 188.7
[M+CH3COO]- 467.09683 197.3
[M+Na-2H]- 429.05765 189.6
[M]+ 408.08243 188.1
[M]- 408.08353 188.1
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.