CID 3064516

104821-40-1

Structural Information

Molecular Formula
C23H26ClFN2O2S
SMILES
C1CN(CCN1CCC2OCCO2)C3CC4=C(C=CC(=C4)Cl)SC5=C3C=CC(=C5)F
InChI
InChI=1S/C23H26ClFN2O2S/c24-17-1-4-21-16(13-17)14-20(19-3-2-18(25)15-22(19)30-21)27-9-7-26(8-10-27)6-5-23-28-11-12-29-23/h1-4,13,15,20,23H,5-12,14H2
InChIKey
REVHAZQWZXMKQE-UHFFFAOYSA-N
Compound name
1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1
Patents

448.13876 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.14604 204.2
[M+Na]+ 471.12798 210.4
[M-H]- 447.13148 212.2
[M+NH4]+ 466.17258 212.6
[M+K]+ 487.10192 208.7
[M+H-H2O]+ 431.13602 194.6
[M+HCOO]- 493.13696 205.1
[M+CH3COO]- 507.15261 211.0
[M+Na-2H]- 469.11343 200.3
[M]+ 448.13821 201.1
[M]- 448.13931 201.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe