CID 5273944

2,4-di-o-benzyl-5-ethynylpyrimidine

Structural Information

Molecular Formula
C20H12N2O4
SMILES
C#CC1=CN=C(N=C1OC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3
InChI
InChI=1S/C20H12N2O4/c1-2-14-13-21-20(26-19(24)16-11-7-4-8-12-16)22-17(14)25-18(23)15-9-5-3-6-10-15/h1,3-13H
InChIKey
RQPLHIXVJQMWEK-UHFFFAOYSA-N
Compound name
(2-benzoyloxy-5-ethynylpyrimidin-4-yl) benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.0797 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.08698 182.8
[M+Na]+ 367.06892 191.8
[M-H]- 343.07242 185.9
[M+NH4]+ 362.11352 190.2
[M+K]+ 383.04286 184.8
[M+H-H2O]+ 327.07696 165.4
[M+HCOO]- 389.07790 196.5
[M+CH3COO]- 403.09355 214.2
[M+Na-2H]- 365.05437 184.4
[M]+ 344.07915 178.4
[M]- 344.08025 178.4
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.