CID 62490513

1,3-diethyl2-(pyrimidin-5-yl)propanedioate

Structural Information

Molecular Formula
C11H14N2O4
SMILES
CCOC(=O)C(C1=CN=CN=C1)C(=O)OCC
InChI
InChI=1S/C11H14N2O4/c1-3-16-10(14)9(11(15)17-4-2)8-5-12-7-13-6-8/h5-7,9H,3-4H2,1-2H3
InChIKey
MSFHREOHYRTZDW-UHFFFAOYSA-N
Compound name
diethyl 2-pyrimidin-5-ylpropanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.09535 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.10263 151.9
[M+Na]+ 261.08457 158.2
[M-H]- 237.08807 152.5
[M+NH4]+ 256.12917 166.5
[M+K]+ 277.05851 157.9
[M+H-H2O]+ 221.09261 143.8
[M+HCOO]- 283.09355 171.6
[M+CH3COO]- 297.10920 190.3
[M+Na-2H]- 259.07002 155.7
[M]+ 238.09480 155.9
[M]- 238.09590 155.9
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.