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]+ 395.19002 197.4
[M+Na]+ 417.17196 206.9
[M-H]- 393.17546 202.8
[M+NH4]+ 412.21656 206.9
[M+K]+ 433.14590 198.2
[M+H-H2O]+ 377.18000 186.6
[M+HCOO]- 439.18094 208.5
[M+CH3COO]- 453.19659 205.9
[M+Na-2H]- 415.15741 195.0
[M]+ 394.18219 199.5
[M]- 394.18329 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.