CID 6320558

Chembl177383

Structural Information

Molecular Formula
C24H25N3O2S
SMILES
CCC1=C(NC(=O)C(=C1CC2=CC=CC(=C2)C)NC(=S)NC(=O)C3=CC=CC=C3)C
InChI
InChI=1S/C24H25N3O2S/c1-4-19-16(3)25-23(29)21(20(19)14-17-10-8-9-15(2)13-17)26-24(30)27-22(28)18-11-6-5-7-12-18/h5-13H,4,14H2,1-3H3,(H,25,29)(H2,26,27,28,30)
InChIKey
CUZIGCVGUJHORN-UHFFFAOYSA-N
Compound name
N-[[5-ethyl-6-methyl-4-[(3-methylphenyl)methyl]-2-oxo-1H-pyridin-3-yl]carbamothioyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

419.16675 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.174026 202.3
[M+Na]+ 442.155968 208.4
[M-H]- 418.159474 209.4
[M+NH4]+ 437.200573 210.4
[M+K]+ 458.129908 200.2
[M+H-H2O]+ 402.164010 192.3
[M+HCOO]- 464.164951 217.5
[M+CH3COO]- 478.180601 229.4
[M+Na-2H]- 440.141416 200.5
[M]+ 419.16620142 202.9
[M]- 419.16729858 202.9
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

No patent data available for this compound.