CID 505107

N-(3-cyanophenyl)-n-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-propanamide

Structural Information

Molecular Formula
C25H18N4O2
SMILES
C1=CC=C2C=C(C=CC2=C1)CN(C3=CC=CC(=C3)C#N)C(=O)CC(=O)C4=NC=CC=N4
InChI
InChI=1S/C25H18N4O2/c26-16-18-5-3-8-22(14-18)29(24(31)15-23(30)25-27-11-4-12-28-25)17-19-9-10-20-6-1-2-7-21(20)13-19/h1-14H,15,17H2
InChIKey
POJCUWQANBYOPJ-UHFFFAOYSA-N
Compound name
N-(3-cyanophenyl)-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.14297 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.15025 204.1
[M+Na]+ 429.13219 211.2
[M-H]- 405.13569 208.8
[M+NH4]+ 424.17679 210.0
[M+K]+ 445.10613 202.2
[M+H-H2O]+ 389.14023 184.9
[M+HCOO]- 451.14117 218.6
[M+CH3COO]- 465.15682 209.9
[M+Na-2H]- 427.11764 206.3
[M]+ 406.14242 198.6
[M]- 406.14352 198.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.