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]+ 271.08995 159.1
[M+Na]+ 293.07189 170.7
[M-H]- 269.07539 165.1
[M+NH4]+ 288.11649 176.7
[M+K]+ 309.04583 164.7
[M+H-H2O]+ 253.07993 151.3
[M+HCOO]- 315.08087 178.2
[M+CH3COO]- 329.09652 172.1
[M+Na-2H]- 291.05734 163.4
[M]+ 270.08212 164.5
[M]- 270.08322 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.