CID 5271650

2-phenethylisothiazolo[5,4-b]pyridin-3-one

Structural Information

Molecular Formula
C14H12N2OS
SMILES
C1=CC=C(C=C1)CCN2C(=O)C3=C(S2)N=CC=C3
InChI
InChI=1S/C14H12N2OS/c17-14-12-7-4-9-15-13(12)18-16(14)10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2
InChIKey
XCEBAWAZBVEQFA-UHFFFAOYSA-N
Compound name
2-(2-phenylethyl)-[1,2]thiazolo[5,4-b]pyridin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

256.06705 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.074326 154.6
[M+Na]+ 279.056268 166.7
[M-H]- 255.059774 160.8
[M+NH4]+ 274.100873 172.8
[M+K]+ 295.030208 160.9
[M+H-H2O]+ 239.064310 147.0
[M+HCOO]- 301.065251 174.1
[M+CH3COO]- 315.080901 168.1
[M+Na-2H]- 277.041716 159.4
[M]+ 256.06650142 159.7
[M]- 256.06759858 159.7
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.