CID 3045795

Vufb-10690

Structural Information

Molecular Formula
C20H22ClFN2OS
SMILES
CN1CCN(CC1)C2CC3=C(C=C(C=C3)F)SC4=CC(=C(C=C24)Cl)OC
InChI
InChI=1S/C20H22ClFN2OS/c1-23-5-7-24(8-6-23)17-9-13-3-4-14(22)10-19(13)26-20-12-18(25-2)16(21)11-15(17)20/h3-4,10-12,17H,5-9H2,1-2H3
InChIKey
JIVOLQKBXVCPIZ-UHFFFAOYSA-N
Compound name
1-(3-chloro-9-fluoro-2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

392.11255 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.11983 188.1
[M+Na]+ 415.10177 196.3
[M-H]- 391.10527 192.7
[M+NH4]+ 410.14637 200.1
[M+K]+ 431.07571 193.5
[M+H-H2O]+ 375.10981 178.9
[M+HCOO]- 437.11075 191.6
[M+CH3COO]- 451.12640 196.3
[M+Na-2H]- 413.08722 187.3
[M]+ 392.11200 186.2
[M]- 392.11310 186.2
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

patents stripe