CID 135434890

Chembl162472

Structural Information

Molecular Formula
C17H19N5O
SMILES
C1CCCC(CC1)NC2=NC(=C(C(=O)N2)C#N)C3=CN=CC=C3
InChI
InChI=1S/C17H19N5O/c18-10-14-15(12-6-5-9-19-11-12)21-17(22-16(14)23)20-13-7-3-1-2-4-8-13/h5-6,9,11,13H,1-4,7-8H2,(H2,20,21,22,23)
InChIKey
NQYKTGXVMIYDFK-UHFFFAOYSA-N
Compound name
2-(cycloheptylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

309.15897 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.166246 174.6
[M+Na]+ 332.148188 180.6
[M-H]- 308.151694 177.0
[M+NH4]+ 327.192793 181.5
[M+K]+ 348.122128 177.9
[M+H-H2O]+ 292.156230 156.7
[M+HCOO]- 354.157171 186.8
[M+CH3COO]- 368.172821 180.9
[M+Na-2H]- 330.133636 176.9
[M]+ 309.15842142 161.4
[M]- 309.15951858 161.4
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

No patent data available for this compound.