CID 3000441

Chembl368116

Structural Information

Molecular Formula
C17H17FN2OS
SMILES
CCC1=C(NC(=S)C(=C1)CCC2=NC3=C(O2)C=CC=C3F)C
InChI
InChI=1S/C17H17FN2OS/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
AFORIMWHFCNSQW-UHFFFAOYSA-N
Compound name
5-ethyl-3-[2-(4-fluoro-1,3-benzoxazol-2-yl)ethyl]-6-methyl-1H-pyridine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.10455 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.11183 171.3
[M+Na]+ 339.09377 184.3
[M-H]- 315.09727 175.9
[M+NH4]+ 334.13837 185.9
[M+K]+ 355.06771 177.5
[M+H-H2O]+ 299.10181 163.3
[M+HCOO]- 361.10275 186.2
[M+CH3COO]- 375.11840 183.3
[M+Na-2H]- 337.07922 171.9
[M]+ 316.10400 176.4
[M]- 316.10510 176.4
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.