CID 13353975

1-(2-((2-chloro-6,11-dihydrodibenzo(b,e)thiepin-11-yl)oxy)ethyl)piperazine dimaleate

Structural Information

Molecular Formula
C20H23ClN2OS
SMILES
C1CN(CCN1)CCOC2C3=CC=CC=C3CSC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C20H23ClN2OS/c21-16-5-6-19-18(13-16)20(17-4-2-1-3-15(17)14-25-19)24-12-11-23-9-7-22-8-10-23/h1-6,13,20,22H,7-12,14H2
InChIKey
BOZXQGMSRMWXKI-UHFFFAOYSA-N
Compound name
1-[2-[(2-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)oxy]ethyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.12195 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.12923 185.0
[M+Na]+ 397.11117 190.5
[M-H]- 373.11467 188.6
[M+NH4]+ 392.15577 196.3
[M+K]+ 413.08511 187.0
[M+H-H2O]+ 357.11921 176.7
[M+HCOO]- 419.12015 188.4
[M+CH3COO]- 433.13580 192.3
[M+Na-2H]- 395.09662 186.4
[M]+ 374.12140 181.2
[M]- 374.12250 181.2
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.