CID 5273943

Schembl8357810

Structural Information

Molecular Formula
C20H12N2O2
SMILES
C#CC1=CN=C(N=C1C(=O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C20H12N2O2/c1-2-14-13-21-20(19(24)16-11-7-4-8-12-16)22-17(14)18(23)15-9-5-3-6-10-15/h1,3-13H
InChIKey
KBOJVARZVRSWLA-UHFFFAOYSA-N
Compound name
(2-benzoyl-5-ethynylpyrimidin-4-yl)-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

312.08987 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.09715 177.5
[M+Na]+ 335.07909 186.9
[M-H]- 311.08259 180.5
[M+NH4]+ 330.12369 186.2
[M+K]+ 351.05303 178.3
[M+H-H2O]+ 295.08713 160.5
[M+HCOO]- 357.08807 190.9
[M+CH3COO]- 371.10372 185.4
[M+Na-2H]- 333.06454 179.1
[M]+ 312.08932 170.8
[M]- 312.09042 170.8
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

patents stripe