CID 16728058

Chembl234284

Structural Information

Molecular Formula
C19H24N2O3S
SMILES
CCC1=C(NC(=O)C(=C1OC2=CC(=CC(=C2)C)C)SCCC(=O)N)C
InChI
InChI=1S/C19H24N2O3S/c1-5-15-13(4)21-19(23)18(25-7-6-16(20)22)17(15)24-14-9-11(2)8-12(3)10-14/h8-10H,5-7H2,1-4H3,(H2,20,22)(H,21,23)
InChIKey
FVSXPIUBZOXYMX-UHFFFAOYSA-N
Compound name
3-[[4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl]sulfanyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.15076 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.15804 185.3
[M+Na]+ 383.13998 193.5
[M-H]- 359.14348 189.4
[M+NH4]+ 378.18458 196.7
[M+K]+ 399.11392 187.2
[M+H-H2O]+ 343.14802 176.9
[M+HCOO]- 405.14896 200.1
[M+CH3COO]- 419.16461 218.1
[M+Na-2H]- 381.12543 181.9
[M]+ 360.15021 189.8
[M]- 360.15131 189.8
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.