CID 39373

(1)benzothiepino(2,3-b)pyridine, 6-(4-methyl-1-piperazinyl)-, (z)-2-butenedioate (1:2)

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]+ 310.137246 172.9
[M+Na]+ 332.119188 179.8
[M-H]- 308.122694 177.6
[M+NH4]+ 327.163793 185.3
[M+K]+ 348.093128 177.2
[M+H-H2O]+ 292.127230 163.6
[M+HCOO]- 354.128171 182.4
[M+CH3COO]- 368.143821 181.8
[M+Na-2H]- 330.104636 176.4
[M]+ 309.12942142 168.6
[M]- 309.13051858 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.