CID 135746690

Brn 0841639

Structural Information

Molecular Formula
C18H22N2O4
SMILES
CCOC1=CC=C(C=C1)CC2=NC(=C(C(=O)N2)CC(=O)OCC)C
InChI
InChI=1S/C18H22N2O4/c1-4-23-14-8-6-13(7-9-14)10-16-19-12(3)15(18(22)20-16)11-17(21)24-5-2/h6-9H,4-5,10-11H2,1-3H3,(H,19,20,22)
InChIKey
HQPRXUPQXKFBAY-UHFFFAOYSA-N
Compound name
ethyl 2-[2-[(4-ethoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.15796 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.16524 178.1
[M+Na]+ 353.14718 186.0
[M-H]- 329.15068 181.0
[M+NH4]+ 348.19178 188.8
[M+K]+ 369.12112 181.7
[M+H-H2O]+ 313.15522 168.5
[M+HCOO]- 375.15616 197.0
[M+CH3COO]- 389.17181 208.5
[M+Na-2H]- 351.13263 179.6
[M]+ 330.15741 182.8
[M]- 330.15851 182.8
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.