CID 3045607

2,3-dimethoxy-10-(4-methylpiperazino)-10,11-dihydrodibenzo(b.f)thiepin dimaleate hemihydrate

Structural Information

Molecular Formula
C21H26N2O2S
SMILES
CN1CCN(CC1)C2CC3=CC(=C(C=C3SC4=CC=CC=C24)OC)OC
InChI
InChI=1S/C21H26N2O2S/c1-22-8-10-23(11-9-22)17-12-15-13-18(24-2)19(25-3)14-21(15)26-20-7-5-4-6-16(17)20/h4-7,13-14,17H,8-12H2,1-3H3
InChIKey
DAPHHFZZMZLBQM-UHFFFAOYSA-N
Compound name
1-(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

370.1715 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.17878 188.9
[M+Na]+ 393.16072 201.2
[M+NH4]+ 388.20532 197.2
[M+K]+ 409.13466 192.1
[M-H]- 369.16422 193.4
[M+Na-2H]- 391.14617 194.0
[M]+ 370.17095 192.6
[M]- 370.17205 192.6
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

patents stripe