CID 3043746

56096-67-4

Structural Information

Molecular Formula
C20H23ClN2OS
SMILES
CN1CCN(CC1)C2CC3=C(C=C(C=C3)OC)SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C20H23ClN2OS/c1-22-7-9-23(10-8-22)18-11-14-3-5-16(24-2)13-20(14)25-19-6-4-15(21)12-17(18)19/h3-6,12-13,18H,7-11H2,1-2H3
InChIKey
AOLYSUCLUOQZJA-UHFFFAOYSA-N
Compound name
1-(3-chloro-9-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]+ 375.129226 186.7
[M+Na]+ 397.111168 194.1
[M-H]- 373.114674 192.3
[M+NH4]+ 392.155773 199.2
[M+K]+ 413.085108 191.6
[M+H-H2O]+ 357.119210 178.3
[M+HCOO]- 419.120151 191.3
[M+CH3COO]- 433.135801 195.1
[M+Na-2H]- 395.096616 186.9
[M]+ 374.12140142 185.2
[M]- 374.12249858 185.2
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

No patent data available for this compound.