CID 13296013

4-(3-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)propyl)-1-piperazineethanol maleate (1:2)

Structural Information

Molecular Formula
C23H30N2OS
SMILES
C1CN(CCN1CCCC2C3=CC=CC=C3CSC4=CC=CC=C24)CCO
InChI
InChI=1S/C23H30N2OS/c26-17-16-25-14-12-24(13-15-25)11-5-9-21-20-7-2-1-6-19(20)18-27-23-10-4-3-8-22(21)23/h1-4,6-8,10,21,26H,5,9,11-18H2
InChIKey
YTOLHKGTQBBJNQ-UHFFFAOYSA-N
Compound name
2-[4-[3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)propyl]piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.2079 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.21518 192.6
[M+Na]+ 405.19712 195.3
[M-H]- 381.20062 195.9
[M+NH4]+ 400.24172 202.5
[M+K]+ 421.17106 192.2
[M+H-H2O]+ 365.20516 183.7
[M+HCOO]- 427.20610 199.0
[M+CH3COO]- 441.22175 198.7
[M+Na-2H]- 403.18257 192.7
[M]+ 382.20735 187.5
[M]- 382.20845 187.5
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.