CID 464596

172470-00-7

Structural Information

Molecular Formula
C17H20N2O2S
SMILES
CCC(=O)NC1=C(C(=CNC1=O)C)SC2=CC(=CC(=C2)C)C
InChI
InChI=1S/C17H20N2O2S/c1-5-14(20)19-15-16(12(4)9-18-17(15)21)22-13-7-10(2)6-11(3)8-13/h6-9H,5H2,1-4H3,(H,18,21)(H,19,20)
InChIKey
VIIAXSMWSIXEKQ-UHFFFAOYSA-N
Compound name
N-[4-(3,5-dimethylphenyl)sulfanyl-5-methyl-2-oxo-1H-pyridin-3-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

316.12454 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.13182 173.1
[M+Na]+ 339.11376 181.8
[M-H]- 315.11726 177.9
[M+NH4]+ 334.15836 186.5
[M+K]+ 355.08770 175.5
[M+H-H2O]+ 299.12180 165.2
[M+HCOO]- 361.12274 189.1
[M+CH3COO]- 375.13839 208.5
[M+Na-2H]- 337.09921 172.2
[M]+ 316.12399 176.0
[M]- 316.12509 176.0
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.