CID 43829306

5-bromo-2-(methylamino)pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C6H6BrN3O2
SMILES
CNC1=NC=C(C(=N1)C(=O)O)Br
InChI
InChI=1S/C6H6BrN3O2/c1-8-6-9-2-3(7)4(10-6)5(11)12/h2H,1H3,(H,11,12)(H,8,9,10)
InChIKey
AQUFIBNHFBBGFD-UHFFFAOYSA-N
Compound name
5-bromo-2-(methylamino)pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.96434 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.971616 135.6
[M+Na]+ 253.953558 147.6
[M-H]- 229.957064 138.7
[M+NH4]+ 248.998163 153.8
[M+K]+ 269.927498 136.6
[M+H-H2O]+ 213.961600 134.3
[M+HCOO]- 275.962541 155.3
[M+CH3COO]- 289.978191 186.6
[M+Na-2H]- 251.939006 143.8
[M]+ 230.96379142 153.7
[M]- 230.96488858 153.7
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.