CID 3073826

Ethyl 4-(1,4-dihydro-4-oxo-5-pyrimidinyl)-3,4-dihydro-2h-1-benzopyran-2-carboxylate

Structural Information

Molecular Formula
C16H16N2O4
SMILES
CCOC(=O)C1CC(C2=CC=CC=C2O1)C3=CN=CNC3=O
InChI
InChI=1S/C16H16N2O4/c1-2-21-16(20)14-7-11(12-8-17-9-18-15(12)19)10-5-3-4-6-13(10)22-14/h3-6,8-9,11,14H,2,7H2,1H3,(H,17,18,19)
InChIKey
YMOKXGJQHJZOIH-UHFFFAOYSA-N
Compound name
ethyl 4-(6-oxo-1H-pyrimidin-5-yl)-3,4-dihydro-2H-chromene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.111 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.11828 168.0
[M+Na]+ 323.10022 175.4
[M-H]- 299.10372 172.0
[M+NH4]+ 318.14482 179.0
[M+K]+ 339.07416 172.2
[M+H-H2O]+ 283.10826 158.4
[M+HCOO]- 345.10920 183.5
[M+CH3COO]- 359.12485 200.2
[M+Na-2H]- 321.08567 173.0
[M]+ 300.11045 168.1
[M]- 300.11155 168.1
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.