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]+ 257.07433 154.6
[M+Na]+ 279.05627 166.7
[M-H]- 255.05977 160.8
[M+NH4]+ 274.10087 172.8
[M+K]+ 295.03021 160.9
[M+H-H2O]+ 239.06431 147.0
[M+HCOO]- 301.06525 174.1
[M+CH3COO]- 315.08090 168.1
[M+Na-2H]- 277.04172 159.4
[M]+ 256.06650 159.7
[M]- 256.06760 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.