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 190.1
[M+Na]+ 413.10610 198.2
[M-H]- 389.10960 196.0
[M+NH4]+ 408.15070 202.1
[M+K]+ 429.08004 196.1
[M+H-H2O]+ 373.11414 181.8
[M+HCOO]- 435.11508 194.9
[M+CH3COO]- 449.13073 198.6
[M+Na-2H]- 411.09155 189.8
[M]+ 390.11633 189.6
[M]- 390.11743 189.6
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.