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

9
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

literature stripe

Patent stripe

patents stripe