CID 3060157

Vufb-12432

Structural Information

Molecular Formula
C26H25ClF2N2OS
SMILES
C1CN(CCN1CCOC2=CC=C(C=C2)F)C3CC4=C(C=C(C=C4)F)SC5=C3C=C(C=C5)Cl
InChI
InChI=1S/C26H25ClF2N2OS/c27-19-2-8-25-23(16-19)24(15-18-1-3-21(29)17-26(18)33-25)31-11-9-30(10-12-31)13-14-32-22-6-4-20(28)5-7-22/h1-8,16-17,24H,9-15H2
InChIKey
SQUUAADSFLDLHF-UHFFFAOYSA-N
Compound name
1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenoxy)ethyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.13443 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.14171 212.5
[M+Na]+ 509.12365 219.7
[M-H]- 485.12715 217.8
[M+NH4]+ 504.16825 220.1
[M+K]+ 525.09759 215.0
[M+H-H2O]+ 469.13169 200.6
[M+HCOO]- 531.13263 214.4
[M+CH3COO]- 545.14828 218.3
[M+Na-2H]- 507.10910 210.4
[M]+ 486.13388 209.2
[M]- 486.13498 209.2
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.