CID 5271651

2-(3-phenylpropyl)isothiazolo[5,4-b]pyridin-3-one

Structural Information

Molecular Formula
C15H14N2OS
SMILES
C1=CC=C(C=C1)CCCN2C(=O)C3=C(S2)N=CC=C3
InChI
InChI=1S/C15H14N2OS/c18-15-13-9-4-10-16-14(13)19-17(15)11-5-8-12-6-2-1-3-7-12/h1-4,6-7,9-10H,5,8,11H2
InChIKey
MEVPHJTWSCAKMK-UHFFFAOYSA-N
Compound name
2-(3-phenylpropyl)-[1,2]thiazolo[5,4-b]pyridin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

270.08267 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.089946 159.1
[M+Na]+ 293.071888 170.7
[M-H]- 269.075394 165.1
[M+NH4]+ 288.116493 176.7
[M+K]+ 309.045828 164.7
[M+H-H2O]+ 253.079930 151.3
[M+HCOO]- 315.080871 178.2
[M+CH3COO]- 329.096521 172.1
[M+Na-2H]- 291.057336 163.4
[M]+ 270.08212142 164.5
[M]- 270.08321858 164.5
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.