CID 135746687

64677-96-9

Structural Information

Molecular Formula
C17H20N2O4
SMILES
CCCOC1=CC=C(C=C1)CC2=NC(=C(C(=O)N2)CC(=O)O)C
InChI
InChI=1S/C17H20N2O4/c1-3-8-23-13-6-4-12(5-7-13)9-15-18-11(2)14(10-16(20)21)17(22)19-15/h4-7H,3,8-10H2,1-2H3,(H,20,21)(H,18,19,22)
InChIKey
PVUMFRXHYJUCIN-UHFFFAOYSA-N
Compound name
2-[4-methyl-6-oxo-2-[(4-propoxyphenyl)methyl]-1H-pyrimidin-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.1423 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.14958 173.8
[M+Na]+ 339.13152 181.7
[M-H]- 315.13502 175.5
[M+NH4]+ 334.17612 184.3
[M+K]+ 355.10546 176.8
[M+H-H2O]+ 299.13956 164.8
[M+HCOO]- 361.14050 191.6
[M+CH3COO]- 375.15615 203.9
[M+Na-2H]- 337.11697 175.4
[M]+ 316.14175 176.5
[M]- 316.14285 176.5
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.