CID 464600

172470-03-0

Structural Information

Molecular Formula
C18H22N2O2S
SMILES
CCC1=C(NC(=O)C(=C1SC2=CC(=CC(=C2)C)C)NC(=O)C)C
InChI
InChI=1S/C18H22N2O2S/c1-6-15-12(4)19-18(22)16(20-13(5)21)17(15)23-14-8-10(2)7-11(3)9-14/h7-9H,6H2,1-5H3,(H,19,22)(H,20,21)
InChIKey
TWMZTGJRWGLGHC-UHFFFAOYSA-N
Compound name
N-[4-(3,5-dimethylphenyl)sulfanyl-5-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

330.1402 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.14748 177.1
[M+Na]+ 353.12942 186.3
[M-H]- 329.13292 182.1
[M+NH4]+ 348.17402 190.3
[M+K]+ 369.10336 179.8
[M+H-H2O]+ 313.13746 169.3
[M+HCOO]- 375.13840 192.7
[M+CH3COO]- 389.15405 212.8
[M+Na-2H]- 351.11487 175.1
[M]+ 330.13965 180.9
[M]- 330.14075 180.9
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.