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 207.0
[M+Na]+ 485.14364 211.5
[M-H]- 461.14714 213.8
[M+NH4]+ 480.18824 212.6
[M+K]+ 501.11758 210.2
[M+H-H2O]+ 445.15168 195.8
[M+HCOO]- 507.15262 205.3
[M+CH3COO]- 521.16827 212.4
[M+Na-2H]- 483.12909 204.8
[M]+ 462.15387 201.7
[M]- 462.15497 201.7
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