CID 393732

Nsc696251

Structural Information

Molecular Formula
C15H12N2O3
SMILES
COC1=NC(=NC=C1C#CC(=O)C2=CC=CC=C2)OC
InChI
InChI=1S/C15H12N2O3/c1-19-14-12(10-16-15(17-14)20-2)8-9-13(18)11-6-4-3-5-7-11/h3-7,10H,1-2H3
InChIKey
BCMQVURTUKNVHU-UHFFFAOYSA-N
Compound name
3-(2,4-dimethoxypyrimidin-5-yl)-1-phenylprop-2-yn-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.08478 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.09206 159.8
[M+Na]+ 291.07400 169.8
[M-H]- 267.07750 161.0
[M+NH4]+ 286.11860 171.2
[M+K]+ 307.04794 164.8
[M+H-H2O]+ 251.08204 144.2
[M+HCOO]- 313.08298 174.9
[M+CH3COO]- 327.09863 202.4
[M+Na-2H]- 289.05945 163.3
[M]+ 268.08423 156.7
[M]- 268.08533 156.7
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.