CID 464601

172469-91-9

Structural Information

Molecular Formula
C19H23NO3S
SMILES
CCC1=C(NC(=O)C(=C1SC2=CC(=CC(=C2)C)C)C(=O)OCC)C
InChI
InChI=1S/C19H23NO3S/c1-6-15-13(5)20-18(21)16(19(22)23-7-2)17(15)24-14-9-11(3)8-12(4)10-14/h8-10H,6-7H2,1-5H3,(H,20,21)
InChIKey
HDCVUVBODUPMJA-UHFFFAOYSA-N
Compound name
ethyl 4-(3,5-dimethylphenyl)sulfanyl-5-ethyl-6-methyl-2-oxo-1H-pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

345.13986 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.14714 179.8
[M+Na]+ 368.12908 189.1
[M-H]- 344.13258 184.7
[M+NH4]+ 363.17368 192.6
[M+K]+ 384.10302 183.3
[M+H-H2O]+ 328.13712 171.9
[M+HCOO]- 390.13806 194.3
[M+CH3COO]- 404.15371 212.7
[M+Na-2H]- 366.11453 176.9
[M]+ 345.13931 186.0
[M]- 345.14041 186.0
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