CID 39370

(1)benzothiepino(2,3-b)pyridine, 5,6-dihydro-6-(4-methyl-1-piperazinyl)-, (z)-2-butenedioate (1:2)

Structural Information

Molecular Formula
C18H21N3S
SMILES
CN1CCN(CC1)C2CC3=C(N=CC=C3)SC4=CC=CC=C24
InChI
InChI=1S/C18H21N3S/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/h2-8,16H,9-13H2,1H3
InChIKey
QWPOUUCFYXTWDK-UHFFFAOYSA-N
Compound name
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

311.14563 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.15291 173.5
[M+Na]+ 334.13485 179.4
[M-H]- 310.13835 177.8
[M+NH4]+ 329.17945 185.7
[M+K]+ 350.10879 176.9
[M+H-H2O]+ 294.14289 164.0
[M+HCOO]- 356.14383 181.6
[M+CH3COO]- 370.15948 181.9
[M+Na-2H]- 332.12030 176.1
[M]+ 311.14508 167.9
[M]- 311.14618 167.9
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.