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]+ 339.217936 182.7
[M+Na]+ 361.199878 190.8
[M-H]- 337.203384 183.5
[M+NH4]+ 356.244483 191.5
[M+K]+ 377.173818 183.7
[M+H-H2O]+ 321.207920 166.3
[M+HCOO]- 383.208861 198.5
[M+CH3COO]- 397.224511 223.6
[M+Na-2H]- 359.185326 184.1
[M]+ 338.21011142 178.7
[M]- 338.21120858 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.