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]+ 216.960726 132.2
[M+Na]+ 238.942668 144.4
[M-H]- 214.946174 135.1
[M+NH4]+ 233.987273 151.2
[M+K]+ 254.916608 133.8
[M+H-H2O]+ 198.950710 131.7
[M+HCOO]- 260.951651 151.1
[M+CH3COO]- 274.967301 180.9
[M+Na-2H]- 236.928116 140.9
[M]+ 215.95290142 150.8
[M]- 215.95399858 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.