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

literature stripe

Patent stripe

patents stripe