CID 40103

6-(4-methylpiperazino)-8-chloro-5,6-dihydrobenzo(b)pyrido(3,2-f)thiepin dimaleate

Structural Information

Molecular Formula
C18H20ClN3S
SMILES
CN1CCN(CC1)C2CC3=C(N=CC=C3)SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C18H20ClN3S/c1-21-7-9-22(10-8-21)16-11-13-3-2-6-20-18(13)23-17-5-4-14(19)12-15(16)17/h2-6,12,16H,7-11H2,1H3
InChIKey
MFJDMKKBLFDRRJ-UHFFFAOYSA-N
Compound name
8-chloro-6-(4-methylpiperazin-1-yl)-5,6-dihydro-[1]benzothiepino[2,3-b]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.10666 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.11394 178.9
[M+Na]+ 368.09588 186.8
[M-H]- 344.09938 183.1
[M+NH4]+ 363.14048 191.0
[M+K]+ 384.06982 183.5
[M+H-H2O]+ 328.10392 169.2
[M+HCOO]- 390.10486 182.7
[M+CH3COO]- 404.12051 187.3
[M+Na-2H]- 366.08133 180.5
[M]+ 345.10611 175.5
[M]- 345.10721 175.5
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.