CID 135434873

Chembl158340

Structural Information

Molecular Formula
C18H20N4O
SMILES
CC1=CC=C(C=C1)C2=C(C(=O)NC(=N2)NC3CCCCC3)C#N
InChI
InChI=1S/C18H20N4O/c1-12-7-9-13(10-8-12)16-15(11-19)17(23)22-18(21-16)20-14-5-3-2-4-6-14/h7-10,14H,2-6H2,1H3,(H2,20,21,22,23)
InChIKey
QBXCXPSTSKUJFA-UHFFFAOYSA-N
Compound name
2-(cyclohexylamino)-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

308.1637 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.17098 175.5
[M+Na]+ 331.15292 183.3
[M-H]- 307.15642 178.5
[M+NH4]+ 326.19752 184.6
[M+K]+ 347.12686 175.2
[M+H-H2O]+ 291.16096 158.8
[M+HCOO]- 353.16190 189.1
[M+CH3COO]- 367.17755 182.8
[M+Na-2H]- 329.13837 177.2
[M]+ 308.16315 164.7
[M]- 308.16425 164.7
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.