CID 3008837

1-(4,6-dimethyl-2-pyridyl)-3-(1-phenylpropyl)thiourea

Structural Information

Molecular Formula
C17H21N3S
SMILES
CCC(C1=CC=CC=C1)NC(=S)NC2=CC(=CC(=N2)C)C
InChI
InChI=1S/C17H21N3S/c1-4-15(14-8-6-5-7-9-14)19-17(21)20-16-11-12(2)10-13(3)18-16/h5-11,15H,4H2,1-3H3,(H2,18,19,20,21)
InChIKey
SIHMKRDXMNVCDX-UHFFFAOYSA-N
Compound name
1-(4,6-dimethylpyridin-2-yl)-3-(1-phenylpropyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

299.14563 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.15291 170.8
[M+Na]+ 322.13485 176.4
[M-H]- 298.13835 175.9
[M+NH4]+ 317.17945 184.7
[M+K]+ 338.10879 170.8
[M+H-H2O]+ 282.14289 162.1
[M+HCOO]- 344.14383 187.8
[M+CH3COO]- 358.15948 208.9
[M+Na-2H]- 320.12030 171.9
[M]+ 299.14508 170.9
[M]- 299.14618 170.9
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.