CID 135434889

Chembl348529

Structural Information

Molecular Formula
C16H17N5O
SMILES
C1CCC(CC1)NC2=NC(=C(C(=O)N2)C#N)C3=CN=CC=C3
InChI
InChI=1S/C16H17N5O/c17-9-13-14(11-5-4-8-18-10-11)20-16(21-15(13)22)19-12-6-2-1-3-7-12/h4-5,8,10,12H,1-3,6-7H2,(H2,19,20,21,22)
InChIKey
YIBDEXJFPXSILC-UHFFFAOYSA-N
Compound name
2-(cyclohexylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

295.1433 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.15058 169.3
[M+Na]+ 318.13252 176.7
[M-H]- 294.13602 170.6
[M+NH4]+ 313.17712 177.1
[M+K]+ 334.10646 168.9
[M+H-H2O]+ 278.14056 151.6
[M+HCOO]- 340.14150 182.0
[M+CH3COO]- 354.15715 176.2
[M+Na-2H]- 316.11797 172.8
[M]+ 295.14275 157.8
[M]- 295.14385 157.8
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.