CID 217911

39890-00-1

Structural Information

Molecular Formula
C24H29ClN2O2S
SMILES
C1COC(OC1)CCN2CCN(CC2)C3CC4=CC=CC=C4SC5=C3C=C(C=C5)Cl
InChI
InChI=1S/C24H29ClN2O2S/c25-19-6-7-23-20(17-19)21(16-18-4-1-2-5-22(18)30-23)27-12-10-26(11-13-27)9-8-24-28-14-3-15-29-24/h1-2,4-7,17,21,24H,3,8-16H2
InChIKey
FUDFDRKPQCBOAR-UHFFFAOYSA-N
Compound name
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.16382 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.17110 211.4
[M+Na]+ 467.15304 224.2
[M+NH4]+ 462.19764 219.8
[M+K]+ 483.12698 213.8
[M-H]- 443.15654 219.9
[M+Na-2H]- 465.13849 215.6
[M]+ 444.16327 216.6
[M]- 444.16437 216.6
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

No patent data available for this compound.