CID 3066928

2,3-dimethoxy-11-(4-methylpiperazino)dibenzo(b,f)thiepin maleate

Structural Information

Molecular Formula
C21H24N2O2S
SMILES
CN1CCN(CC1)C2=CC3=CC=CC=C3SC4=CC(=C(C=C24)OC)OC
InChI
InChI=1S/C21H24N2O2S/c1-22-8-10-23(11-9-22)17-12-15-6-4-5-7-20(15)26-21-14-19(25-3)18(24-2)13-16(17)21/h4-7,12-14H,8-11H2,1-3H3
InChIKey
ASKWUMOPDLWBFU-UHFFFAOYSA-N
Compound name
1-(2,3-dimethoxybenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.15585 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.16313 188.2
[M+Na]+ 391.14507 201.2
[M+NH4]+ 386.18967 196.4
[M+K]+ 407.11901 191.9
[M-H]- 367.14857 192.8
[M+Na-2H]- 389.13052 194.0
[M]+ 368.15530 192.1
[M]- 368.15640 192.1
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.