CID 464597

172470-01-8

Structural Information

Molecular Formula
C21H28N2O2S
SMILES
CCCCCCC(=O)NC1=C(C(=CNC1=O)C)SC2=CC(=CC(=C2)C)C
InChI
InChI=1S/C21H28N2O2S/c1-5-6-7-8-9-18(24)23-19-20(16(4)13-22-21(19)25)26-17-11-14(2)10-15(3)12-17/h10-13H,5-9H2,1-4H3,(H,22,25)(H,23,24)
InChIKey
ATELNWKCCCUOGM-UHFFFAOYSA-N
Compound name
N-[4-(3,5-dimethylphenyl)sulfanyl-5-methyl-2-oxo-1H-pyridin-3-yl]heptanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

372.18716 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.19444 190.3
[M+Na]+ 395.17638 197.2
[M-H]- 371.17988 194.3
[M+NH4]+ 390.22098 201.4
[M+K]+ 411.15032 190.1
[M+H-H2O]+ 355.18442 181.6
[M+HCOO]- 417.18536 205.0
[M+CH3COO]- 431.20101 220.3
[M+Na-2H]- 393.16183 187.5
[M]+ 372.18661 194.6
[M]- 372.18771 194.6
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.