CID 5271638

2-phenethylisothiazolo[5,4-b]pyridine-3-thione

Structural Information

Molecular Formula
C14H12N2S2
SMILES
C1=CC=C(C=C1)CCN2C(=S)C3=C(S2)N=CC=C3
InChI
InChI=1S/C14H12N2S2/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
JVOPHMCRHDUHEO-UHFFFAOYSA-N
Compound name
2-(2-phenylethyl)-[1,2]thiazolo[5,4-b]pyridine-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

272.0442 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.05148 155.9
[M+Na]+ 295.03342 168.9
[M-H]- 271.03692 162.0
[M+NH4]+ 290.07802 174.1
[M+K]+ 311.00736 161.6
[M+H-H2O]+ 255.04146 149.5
[M+HCOO]- 317.04240 170.0
[M+CH3COO]- 331.05805 169.0
[M+Na-2H]- 293.01887 158.7
[M]+ 272.04365 160.8
[M]- 272.04475 160.8
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.