CID 135434875

Chembl160159

Structural Information

Molecular Formula
C20H26N4O
SMILES
CCCCCCCCNC1=NC(=C(C(=O)N1)C#N)C2=CC=C(C=C2)C
InChI
InChI=1S/C20H26N4O/c1-3-4-5-6-7-8-13-22-20-23-18(17(14-21)19(25)24-20)16-11-9-15(2)10-12-16/h9-12H,3-8,13H2,1-2H3,(H2,22,23,24,25)
InChIKey
CNDWTXKCQBNRDQ-UHFFFAOYSA-N
Compound name
4-(4-methylphenyl)-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

338.21066 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.21794 182.7
[M+Na]+ 361.19988 190.8
[M-H]- 337.20338 183.5
[M+NH4]+ 356.24448 191.5
[M+K]+ 377.17382 183.7
[M+H-H2O]+ 321.20792 166.3
[M+HCOO]- 383.20886 198.5
[M+CH3COO]- 397.22451 223.6
[M+Na-2H]- 359.18533 184.1
[M]+ 338.21011 178.7
[M]- 338.21121 178.7
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.