CID 17889103

3-(pyrimidin-5-yl)propanoic acid

Structural Information

Molecular Formula
C7H8N2O2
SMILES
C1=C(C=NC=N1)CCC(=O)O
InChI
InChI=1S/C7H8N2O2/c10-7(11)2-1-6-3-8-5-9-4-6/h3-5H,1-2H2,(H,10,11)
InChIKey
RNCFDQFEJGONQV-UHFFFAOYSA-N
Compound name
3-pyrimidin-5-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

152.05858 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.065856 129.7
[M+Na]+ 175.047798 137.5
[M-H]- 151.051304 129.2
[M+NH4]+ 170.092403 147.2
[M+K]+ 191.021738 135.8
[M+H-H2O]+ 135.055840 122.6
[M+HCOO]- 197.056781 150.5
[M+CH3COO]- 211.072431 172.0
[M+Na-2H]- 173.033246 137.4
[M]+ 152.05803142 129.5
[M]- 152.05912858 129.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe