CID 1564491

Diethyl 2-((2-pyrimidinylamino)methylene)malonate

Structural Information

Molecular Formula
C12H15N3O4
SMILES
CCOC(=O)C(=CNC1=NC=CC=N1)C(=O)OCC
InChI
InChI=1S/C12H15N3O4/c1-3-18-10(16)9(11(17)19-4-2)8-15-12-13-6-5-7-14-12/h5-8H,3-4H2,1-2H3,(H,13,14,15)
InChIKey
CKTKOLMBPODIBB-UHFFFAOYSA-N
Compound name
diethyl 2-[(pyrimidin-2-ylamino)methylidene]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.10626 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.11354 159.6
[M+Na]+ 288.09548 164.8
[M-H]- 264.09898 160.0
[M+NH4]+ 283.14008 172.6
[M+K]+ 304.06942 163.7
[M+H-H2O]+ 248.10352 150.8
[M+HCOO]- 310.10446 180.1
[M+CH3COO]- 324.12011 196.8
[M+Na-2H]- 286.08093 163.2
[M]+ 265.10571 162.3
[M]- 265.10681 162.3
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.