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]+ 231.97162 135.6
[M+Na]+ 253.95356 147.6
[M-H]- 229.95706 138.7
[M+NH4]+ 248.99816 153.8
[M+K]+ 269.92750 136.6
[M+H-H2O]+ 213.96160 134.3
[M+HCOO]- 275.96254 155.3
[M+CH3COO]- 289.97819 186.6
[M+Na-2H]- 251.93901 143.8
[M]+ 230.96379 153.7
[M]- 230.96489 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.