CID 199776

1-piperazineethanol, 4-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, maleate (1:1)

Structural Information

Molecular Formula
C20H24N2OS
SMILES
C1CN(CCN1CCO)C2CC3=CC=CC=C3SC4=CC=CC=C24
InChI
InChI=1S/C20H24N2OS/c23-14-13-21-9-11-22(12-10-21)18-15-16-5-1-3-7-19(16)24-20-8-4-2-6-17(18)20/h1-8,18,23H,9-15H2
InChIKey
UWGLVTDXIPKEIY-UHFFFAOYSA-N
Compound name
2-[4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

340.16095 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.168226 180.5
[M+Na]+ 363.150168 184.6
[M-H]- 339.153674 184.4
[M+NH4]+ 358.194773 192.1
[M+K]+ 379.124108 182.0
[M+H-H2O]+ 323.158210 172.2
[M+HCOO]- 385.159151 187.9
[M+CH3COO]- 399.174801 187.9
[M+Na-2H]- 361.135616 182.0
[M]+ 340.16040142 174.6
[M]- 340.16149858 174.6
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

patents stripe