CID 3000443

Chembl174419

Structural Information

Molecular Formula
C17H17ClN2OS
SMILES
CCC1=C(NC(=S)C(=C1)CCC2=NC3=C(O2)C=CC=C3Cl)C
InChI
InChI=1S/C17H17ClN2OS/c1-3-11-9-12(17(22)19-10(11)2)7-8-15-20-16-13(18)5-4-6-14(16)21-15/h4-6,9H,3,7-8H2,1-2H3,(H,19,22)
InChIKey
LSDYBXHTYOZVST-UHFFFAOYSA-N
Compound name
3-[2-(4-chloro-1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.075 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.08228 175.8
[M+Na]+ 355.06422 189.3
[M-H]- 331.06772 181.6
[M+NH4]+ 350.10882 190.6
[M+K]+ 371.03816 181.6
[M+H-H2O]+ 315.07226 169.1
[M+HCOO]- 377.07320 187.0
[M+CH3COO]- 391.08885 187.8
[M+Na-2H]- 353.04967 176.4
[M]+ 332.07445 183.7
[M]- 332.07555 183.7
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.