CID 3000437

Chembl172861

Structural Information

Molecular Formula
C17H18N2OS
SMILES
CCC1=C(NC(=S)C(=C1)CCC2=NC3=CC=CC=C3O2)C
InChI
InChI=1S/C17H18N2OS/c1-3-12-10-13(17(21)18-11(12)2)8-9-16-19-14-6-4-5-7-15(14)20-16/h4-7,10H,3,8-9H2,1-2H3,(H,18,21)
InChIKey
VRKMJGDGFOBMKJ-UHFFFAOYSA-N
Compound name
3-[2-(1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

298.11398 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.12126 168.4
[M+Na]+ 321.10320 180.7
[M-H]- 297.10670 174.2
[M+NH4]+ 316.14780 183.6
[M+K]+ 337.07714 174.3
[M+H-H2O]+ 281.11124 161.3
[M+HCOO]- 343.11218 184.5
[M+CH3COO]- 357.12783 180.7
[M+Na-2H]- 319.08865 170.4
[M]+ 298.11343 174.1
[M]- 298.11453 174.1
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

patents stripe