CID 6320557

Chembl177253

Structural Information

Molecular Formula
C23H25N3OS
SMILES
CCC1=C(NC(=O)C(=C1CC2=CC=CC(=C2)C)NC(=S)NC3=CC=CC=C3)C
InChI
InChI=1S/C23H25N3OS/c1-4-19-16(3)24-22(27)21(20(19)14-17-10-8-9-15(2)13-17)26-23(28)25-18-11-6-5-7-12-18/h5-13H,4,14H2,1-3H3,(H,24,27)(H2,25,26,28)
InChIKey
JCWPMVZXLZRWNH-UHFFFAOYSA-N
Compound name
1-[5-ethyl-6-methyl-4-[(3-methylphenyl)methyl]-2-oxo-1H-pyridin-3-yl]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

391.17184 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.17912 195.1
[M+Na]+ 414.16106 202.0
[M-H]- 390.16456 202.3
[M+NH4]+ 409.20566 204.7
[M+K]+ 430.13500 193.2
[M+H-H2O]+ 374.16910 185.3
[M+HCOO]- 436.17004 211.3
[M+CH3COO]- 450.18569 224.7
[M+Na-2H]- 412.14651 194.6
[M]+ 391.17129 195.3
[M]- 391.17239 195.3
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.