CID 3000438

Chembl173575

Structural Information

Molecular Formula
C19H22N2OS
SMILES
CCC1=C(NC(=S)C(=C1)CCC2=NC3=C(C=CC(=C3O2)C)C)C
InChI
InChI=1S/C19H22N2OS/c1-5-14-10-15(19(23)20-13(14)4)8-9-16-21-17-11(2)6-7-12(3)18(17)22-16/h6-7,10H,5,8-9H2,1-4H3,(H,20,23)
InChIKey
UCRABRKSDLESNY-UHFFFAOYSA-N
Compound name
3-[2-(4,7-dimethyl-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

326.1453 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.15258 177.9
[M+Na]+ 349.13452 190.8
[M-H]- 325.13802 184.0
[M+NH4]+ 344.17912 192.4
[M+K]+ 365.10846 184.0
[M+H-H2O]+ 309.14256 170.8
[M+HCOO]- 371.14350 193.1
[M+CH3COO]- 385.15915 189.9
[M+Na-2H]- 347.11997 177.4
[M]+ 326.14475 185.0
[M]- 326.14585 185.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.