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]+ 420.17403 202.3
[M+Na]+ 442.15597 208.4
[M-H]- 418.15947 209.4
[M+NH4]+ 437.20057 210.4
[M+K]+ 458.12991 200.2
[M+H-H2O]+ 402.16401 192.3
[M+HCOO]- 464.16495 217.5
[M+CH3COO]- 478.18060 229.4
[M+Na-2H]- 440.14142 200.5
[M]+ 419.16620 202.9
[M]- 419.16730 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.