CID 3043744

56096-64-1

Structural Information

Molecular Formula
C20H23ClN2OS
SMILES
CN1CCN(CC1)C2CC3=C(C=CC(=C3)OC)SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C20H23ClN2OS/c1-22-7-9-23(10-8-22)18-12-14-11-16(24-2)4-6-19(14)25-20-5-3-15(21)13-17(18)20/h3-6,11,13,18H,7-10,12H2,1-2H3
InChIKey
UAUZQJXAXJGXEX-UHFFFAOYSA-N
Compound name
1-(3-chloro-8-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.12195 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.12923 186.4
[M+Na]+ 397.11117 200.1
[M+NH4]+ 392.15577 195.6
[M+K]+ 413.08511 189.9
[M-H]- 373.11467 191.4
[M+Na-2H]- 395.09662 192.2
[M]+ 374.12140 190.8
[M]- 374.12250 190.8
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.