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

7
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

literature stripe

Patent stripe

patents stripe