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]+ 317.149576 173.8
[M+Na]+ 339.131518 181.7
[M-H]- 315.135024 175.5
[M+NH4]+ 334.176123 184.3
[M+K]+ 355.105458 176.8
[M+H-H2O]+ 299.139560 164.8
[M+HCOO]- 361.140501 191.6
[M+CH3COO]- 375.156151 203.9
[M+Na-2H]- 337.116966 175.4
[M]+ 316.14175142 176.5
[M]- 316.14284858 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.