CID 135401026

Chembl351463

Structural Information

Molecular Formula
C18H23N5O
SMILES
CCCCCCCCNC1=NC(=C(C(=O)N1)C#N)C2=CN=CC=C2
InChI
InChI=1S/C18H23N5O/c1-2-3-4-5-6-7-11-21-18-22-16(14-9-8-10-20-13-14)15(12-19)17(24)23-18/h8-10,13H,2-7,11H2,1H3,(H2,21,22,23,24)
InChIKey
BOSSANJTYVSPCR-UHFFFAOYSA-N
Compound name
2-(octylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

325.19025 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.19753 176.5
[M+Na]+ 348.17947 184.1
[M-H]- 324.18297 175.6
[M+NH4]+ 343.22407 184.0
[M+K]+ 364.15341 177.4
[M+H-H2O]+ 308.18751 159.1
[M+HCOO]- 370.18845 191.5
[M+CH3COO]- 384.20410 219.7
[M+Na-2H]- 346.16492 179.7
[M]+ 325.18970 171.8
[M]- 325.19080 171.8
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.