CID 217913

39890-02-3

Structural Information

Molecular Formula
C23H27ClN2O2S
SMILES
C1CN(CCN1CCC2OCCO2)C3CC4=CC=CC=C4SC5=C3C=C(C=C5)Cl
InChI
InChI=1S/C23H27ClN2O2S/c24-18-5-6-22-19(16-18)20(15-17-3-1-2-4-21(17)29-22)26-11-9-25(10-12-26)8-7-23-27-13-14-28-23/h1-6,16,20,23H,7-15H2
InChIKey
WZIUMRXAOQYWBQ-UHFFFAOYSA-N
Compound name
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.14816 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.15544 202.1
[M+Na]+ 453.13738 207.5
[M-H]- 429.14088 211.0
[M+NH4]+ 448.18198 210.9
[M+K]+ 469.11132 206.0
[M+H-H2O]+ 413.14542 193.2
[M+HCOO]- 475.14636 204.0
[M+CH3COO]- 489.16201 209.1
[M+Na-2H]- 451.12283 199.2
[M]+ 430.14761 199.3
[M]- 430.14871 199.3
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.