CID 3064518

104821-43-4

Structural Information

Molecular Formula
C24H28ClFN2O2S
SMILES
C1COC(OC1)CCN2CCN(CC2)C3CC4=C(C=CC(=C4)Cl)SC5=C3C=CC(=C5)F
InChI
InChI=1S/C24H28ClFN2O2S/c25-18-2-5-22-17(14-18)15-21(20-4-3-19(26)16-23(20)31-22)28-10-8-27(9-11-28)7-6-24-29-12-1-13-30-24/h2-5,14,16,21,24H,1,6-13,15H2
InChIKey
JWYXCBVKLJBFFZ-UHFFFAOYSA-N
Compound name
1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

462.15442 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.16170 213.1
[M+Na]+ 485.14364 225.1
[M+NH4]+ 480.18824 220.7
[M+K]+ 501.11758 215.2
[M-H]- 461.14714 220.2
[M+Na-2H]- 483.12909 216.4
[M]+ 462.15387 217.7
[M]- 462.15497 217.7
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