CID 6474479

2-[[4-[(e)-cinnamyl]piperazin-1-yl]methyl]-4,6-dimethyl-isothiazolo[5,4-b]pyridin-3-one

Structural Information

Molecular Formula
C22H26N4OS
SMILES
CC1=CC(=NC2=C1C(=O)N(S2)CN3CCN(CC3)C/C=C/C4=CC=CC=C4)C
InChI
InChI=1S/C22H26N4OS/c1-17-15-18(2)23-21-20(17)22(27)26(28-21)16-25-13-11-24(12-14-25)10-6-9-19-7-4-3-5-8-19/h3-9,15H,10-14,16H2,1-2H3/b9-6+
InChIKey
BWQSOECJVSXEOG-RMKNXTFCSA-N
Compound name
4,6-dimethyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-[1,2]thiazolo[5,4-b]pyridin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

394.18274 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.190016 197.4
[M+Na]+ 417.171958 206.9
[M-H]- 393.175464 202.8
[M+NH4]+ 412.216563 206.9
[M+K]+ 433.145898 198.2
[M+H-H2O]+ 377.180000 186.6
[M+HCOO]- 439.180941 208.5
[M+CH3COO]- 453.196591 205.9
[M+Na-2H]- 415.157406 195.0
[M]+ 394.18219142 199.5
[M]- 394.18328858 199.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.