CID 135434177

4-(4-chlorophenyl)-6-hydroxy-2-phenethyl-pyrimidine-5-carbonitrile

Structural Information

Molecular Formula
C19H14ClN3O
SMILES
C1=CC=C(C=C1)CCC2=NC(=C(C(=O)N2)C#N)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H14ClN3O/c20-15-9-7-14(8-10-15)18-16(12-21)19(24)23-17(22-18)11-6-13-4-2-1-3-5-13/h1-5,7-10H,6,11H2,(H,22,23,24)
InChIKey
XSMZKYACPHTDFQ-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-6-oxo-2-(2-phenylethyl)-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.08255 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.08983 180.7
[M+Na]+ 358.07177 192.5
[M-H]- 334.07527 184.0
[M+NH4]+ 353.11637 190.0
[M+K]+ 374.04571 182.0
[M+H-H2O]+ 318.07981 164.3
[M+HCOO]- 380.08075 192.6
[M+CH3COO]- 394.09640 189.0
[M+Na-2H]- 356.05722 183.4
[M]+ 335.08200 176.4
[M]- 335.08310 176.4
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.