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]+ 266.113536 159.6
[M+Na]+ 288.095478 164.8
[M-H]- 264.098984 160.0
[M+NH4]+ 283.140083 172.6
[M+K]+ 304.069418 163.7
[M+H-H2O]+ 248.103520 150.8
[M+HCOO]- 310.104461 180.1
[M+CH3COO]- 324.120111 196.8
[M+Na-2H]- 286.080926 163.2
[M]+ 265.10571142 162.3
[M]- 265.10680858 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.