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]+ 310.16625 174.6
[M+Na]+ 332.14819 180.6
[M-H]- 308.15169 177.0
[M+NH4]+ 327.19279 181.5
[M+K]+ 348.12213 177.9
[M+H-H2O]+ 292.15623 156.7
[M+HCOO]- 354.15717 186.8
[M+CH3COO]- 368.17282 180.9
[M+Na-2H]- 330.13364 176.9
[M]+ 309.15842 161.4
[M]- 309.15952 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.