CID 39373

6-(4-methylpiperazino)benzo(b)pyrido(3,2-f)thiepin dimaleate

Structural Information

Molecular Formula
C18H19N3S
SMILES
CN1CCN(CC1)C2=CC3=C(N=CC=C3)SC4=CC=CC=C42
InChI
InChI=1S/C18H19N3S/c1-20-9-11-21(12-10-20)16-13-14-5-4-8-19-18(14)22-17-7-3-2-6-15(16)17/h2-8,13H,9-12H2,1H3
InChIKey
KTBUIIAVFVIFEY-UHFFFAOYSA-N
Compound name
6-(4-methylpiperazin-1-yl)-[1]benzothiepino[2,3-b]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.12997 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.13725 172.9
[M+Na]+ 332.11919 179.8
[M-H]- 308.12269 177.6
[M+NH4]+ 327.16379 185.3
[M+K]+ 348.09313 177.2
[M+H-H2O]+ 292.12723 163.6
[M+HCOO]- 354.12817 182.4
[M+CH3COO]- 368.14382 181.8
[M+Na-2H]- 330.10464 176.4
[M]+ 309.12942 168.6
[M]- 309.13052 168.6
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

No patent data available for this compound.