CID 71748442

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

Structural Information

Molecular Formula
C6H5BrN2O2
SMILES
C1=C(C(=NC=N1)CC(=O)O)Br
InChI
InChI=1S/C6H5BrN2O2/c7-4-2-8-3-9-5(4)1-6(10)11/h2-3H,1H2,(H,10,11)
InChIKey
PDSXAWCXZLVLMH-UHFFFAOYSA-N
Compound name
2-(5-bromopyrimidin-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

215.95345 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.96073 132.2
[M+Na]+ 238.94267 144.4
[M-H]- 214.94617 135.1
[M+NH4]+ 233.98727 151.2
[M+K]+ 254.91661 133.8
[M+H-H2O]+ 198.95071 131.7
[M+HCOO]- 260.95165 151.1
[M+CH3COO]- 274.96730 180.9
[M+Na-2H]- 236.92812 140.9
[M]+ 215.95290 150.8
[M]- 215.95400 150.8
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.