CID 71748441

Sodium 2-(5-chloropyrimidin-4-yl)acetate

Structural Information

Molecular Formula
C6H5ClN2O2
SMILES
C1=C(C(=NC=N1)CC(=O)O)Cl
InChI
InChI=1S/C6H5ClN2O2/c7-4-2-8-3-9-5(4)1-6(10)11/h2-3H,1H2,(H,10,11)
InChIKey
UJTDYOKMEQEMDQ-UHFFFAOYSA-N
Compound name
2-(5-chloropyrimidin-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

172.00395 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.011226 129.2
[M+Na]+ 194.993168 139.1
[M-H]- 170.996674 129.1
[M+NH4]+ 190.037773 147.1
[M+K]+ 210.967108 135.8
[M+H-H2O]+ 155.001210 123.2
[M+HCOO]- 217.002151 145.7
[M+CH3COO]- 231.017801 174.0
[M+Na-2H]- 192.978616 136.3
[M]+ 172.00340142 130.9
[M]- 172.00449858 130.9
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.