CID 206234

8-(2-pyridyloxy)-10-(4-methylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin dimaleate 1/2h2o

Structural Information

Molecular Formula
C24H25N3OS
SMILES
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)OC5=CC=CC=N5
InChI
InChI=1S/C24H25N3OS/c1-26-12-14-27(15-13-26)21-16-18-6-2-3-7-22(18)29-23-10-9-19(17-20(21)23)28-24-8-4-5-11-25-24/h2-11,17,21H,12-16H2,1H3
InChIKey
QLDNWJHMBDMZIH-UHFFFAOYSA-N
Compound name
1-methyl-4-(3-pyridin-2-yloxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.17184 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.17912 200.0
[M+Na]+ 426.16106 205.3
[M-H]- 402.16456 206.8
[M+NH4]+ 421.20566 208.1
[M+K]+ 442.13500 201.9
[M+H-H2O]+ 386.16910 189.0
[M+HCOO]- 448.17004 207.5
[M+CH3COO]- 462.18569 206.6
[M+Na-2H]- 424.14651 201.2
[M]+ 403.17129 195.2
[M]- 403.17239 195.2
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.