CID 3055923

Vufb-12492

Structural Information

Molecular Formula
C20H22ClFN2OS
SMILES
C1CN(CCN1CCO)C2CC3=C(C=CC(=C3)Cl)SC4=C2C=CC=C4F
InChI
InChI=1S/C20H22ClFN2OS/c21-15-4-5-19-14(12-15)13-18(16-2-1-3-17(22)20(16)26-19)24-8-6-23(7-9-24)10-11-25/h1-5,12,18,25H,6-11,13H2
InChIKey
XIEVOXKEUSGXPC-UHFFFAOYSA-N
Compound name
2-[4-(3-chloro-10-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.11255 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.11983 187.2
[M+Na]+ 415.10177 194.2
[M-H]- 391.10527 190.2
[M+NH4]+ 410.14637 198.3
[M+K]+ 431.07571 190.6
[M+H-H2O]+ 375.10981 178.2
[M+HCOO]- 437.11075 189.4
[M+CH3COO]- 451.12640 194.5
[M+Na-2H]- 413.08722 186.8
[M]+ 392.11200 183.3
[M]- 392.11310 183.3
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.