CID 512146

Chembl77920

Structural Information

Molecular Formula
C19H27N3O2
SMILES
CCCCCCC1=CC=C(C=C1)NC2=CC(=O)NC(=O)N2CCC
InChI
InChI=1S/C19H27N3O2/c1-3-5-6-7-8-15-9-11-16(12-10-15)20-17-14-18(23)21-19(24)22(17)13-4-2/h9-12,14,20H,3-8,13H2,1-2H3,(H,21,23,24)
InChIKey
DIVNBRJKAUOFFQ-UHFFFAOYSA-N
Compound name
6-(4-hexylanilino)-1-propylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

329.21033 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.21761 181.2
[M+Na]+ 352.19955 188.3
[M-H]- 328.20305 183.7
[M+NH4]+ 347.24415 191.8
[M+K]+ 368.17349 181.8
[M+H-H2O]+ 312.20759 171.3
[M+HCOO]- 374.20853 201.4
[M+CH3COO]- 388.22418 212.2
[M+Na-2H]- 350.18500 183.6
[M]+ 329.20978 183.4
[M]- 329.21088 183.4
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

patents stripe