CID 3000440

Chembl175162

Structural Information

Molecular Formula
C17H16F2N2OS
SMILES
CCC1=C(NC(=S)C(=C1)CCC2=NC3=C(C=CC(=C3O2)F)F)C
InChI
InChI=1S/C17H16F2N2OS/c1-3-10-8-11(17(23)20-9(10)2)4-7-14-21-15-12(18)5-6-13(19)16(15)22-14/h5-6,8H,3-4,7H2,1-2H3,(H,20,23)
InChIKey
QGTBEOWAAMLRRE-UHFFFAOYSA-N
Compound name
3-[2-(4,7-difluoro-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

2
Patents

334.09515 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.10243 174.1
[M+Na]+ 357.08437 188.0
[M-H]- 333.08787 177.7
[M+NH4]+ 352.12897 188.1
[M+K]+ 373.05831 180.6
[M+H-H2O]+ 317.09241 165.3
[M+HCOO]- 379.09335 187.9
[M+CH3COO]- 393.10900 185.8
[M+Na-2H]- 355.06982 173.5
[M]+ 334.09460 178.6
[M]- 334.09570 178.6
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