CID 3060155

Vufb-12431

Structural Information

Molecular Formula
C26H25ClF2N2S
SMILES
C1CN(CCN1CCC2=CC=C(C=C2)F)C3CC4=C(C=C(C=C4)F)SC5=C3C=C(C=C5)Cl
InChI
InChI=1S/C26H25ClF2N2S/c27-20-4-8-25-23(16-20)24(15-19-3-7-22(29)17-26(19)32-25)31-13-11-30(12-14-31)10-9-18-1-5-21(28)6-2-18/h1-8,16-17,24H,9-15H2
InChIKey
RKNLPXFFAGEUFT-UHFFFAOYSA-N
Compound name
1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)ethyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.1395 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.14678 209.6
[M+Na]+ 493.12872 217.1
[M-H]- 469.13222 214.9
[M+NH4]+ 488.17332 218.0
[M+K]+ 509.10266 211.6
[M+H-H2O]+ 453.13676 197.8
[M+HCOO]- 515.13770 211.4
[M+CH3COO]- 529.15335 215.6
[M+Na-2H]- 491.11417 207.2
[M]+ 470.13895 205.0
[M]- 470.14005 205.0
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.