CID 464602

172470-05-2

Structural Information

Molecular Formula
C16H19NOS
SMILES
CCC1=C(NC(=O)C=C1SC2=CC(=CC(=C2)C)C)C
InChI
InChI=1S/C16H19NOS/c1-5-14-12(4)17-16(18)9-15(14)19-13-7-10(2)6-11(3)8-13/h6-9H,5H2,1-4H3,(H,17,18)
InChIKey
RTHOWUMMDRBMHX-UHFFFAOYSA-N
Compound name
4-(3,5-dimethylphenyl)sulfanyl-5-ethyl-6-methyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

273.11874 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.12602 160.8
[M+Na]+ 296.10796 171.2
[M-H]- 272.11146 166.0
[M+NH4]+ 291.15256 176.8
[M+K]+ 312.08190 164.8
[M+H-H2O]+ 256.11600 153.6
[M+HCOO]- 318.11694 176.9
[M+CH3COO]- 332.13259 198.9
[M+Na-2H]- 294.09341 160.9
[M]+ 273.11819 164.2
[M]- 273.11929 164.2
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.