CID 3052741

Vufb-10706

Structural Information

Molecular Formula
C20H23ClN2O2S
SMILES
CN1CCN(CC1)C2CC3=C(C=C(C=C3)OC)S(=O)C4=C2C=C(C=C4)Cl
InChI
InChI=1S/C20H23ClN2O2S/c1-22-7-9-23(10-8-22)18-11-14-3-5-16(25-2)13-20(14)26(24)19-6-4-15(21)12-17(18)19/h3-6,12-13,18H,7-11H2,1-2H3
InChIKey
FFMHKUPNHSXIOM-UHFFFAOYSA-N
Compound name
3-chloro-9-methoxy-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.11688 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.12416 189.6
[M+Na]+ 413.10610 203.1
[M+NH4]+ 408.15070 197.9
[M+K]+ 429.08004 193.5
[M-H]- 389.10960 194.0
[M+Na-2H]- 411.09155 194.7
[M]+ 390.11633 193.7
[M]- 390.11743 193.7
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.