CID 6320559

Chembl369148

Structural Information

Molecular Formula
C17H21N3OS
SMILES
CCC1=C(NC(=O)C(=C1CC2=CC=CC(=C2)C)NC(=S)N)C
InChI
InChI=1S/C17H21N3OS/c1-4-13-11(3)19-16(21)15(20-17(18)22)14(13)9-12-7-5-6-10(2)8-12/h5-8H,4,9H2,1-3H3,(H,19,21)(H3,18,20,22)
InChIKey
PPBGWSQJARMISQ-UHFFFAOYSA-N
Compound name
[5-ethyl-6-methyl-4-[(3-methylphenyl)methyl]-2-oxo-1H-pyridin-3-yl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

315.14053 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.14781 174.5
[M+Na]+ 338.12975 182.6
[M-H]- 314.13325 178.7
[M+NH4]+ 333.17435 187.5
[M+K]+ 354.10369 175.3
[M+H-H2O]+ 298.13779 166.5
[M+HCOO]- 360.13873 190.6
[M+CH3COO]- 374.15438 211.0
[M+Na-2H]- 336.11520 173.1
[M]+ 315.13998 174.4
[M]- 315.14108 174.4
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.