CID 511974

2-hydroxy-3-(6-phenethylpyrimidin-4-yl)propanoic acid

Structural Information

Molecular Formula
C15H16N2O3
SMILES
C1=CC=C(C=C1)CCC2=CC(=NC=N2)CC(C(=O)O)O
InChI
InChI=1S/C15H16N2O3/c18-14(15(19)20)9-13-8-12(16-10-17-13)7-6-11-4-2-1-3-5-11/h1-5,8,10,14,18H,6-7,9H2,(H,19,20)
InChIKey
DEOHQXQXYWRZEH-UHFFFAOYSA-N
Compound name
2-hydroxy-3-[6-(2-phenylethyl)pyrimidin-4-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.1161 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.12338 162.5
[M+Na]+ 295.10532 168.2
[M-H]- 271.10882 163.5
[M+NH4]+ 290.14992 174.0
[M+K]+ 311.07926 164.0
[M+H-H2O]+ 255.11336 153.5
[M+HCOO]- 317.11430 179.7
[M+CH3COO]- 331.12995 193.6
[M+Na-2H]- 293.09077 166.2
[M]+ 272.11555 161.9
[M]- 272.11665 161.9
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.