CID 3050248

Vufb-10660

Structural Information

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

2
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

No literature data available for this compound.

Patent stripe

patents stripe