CID 66301622

Methyl 4-amino-5-bromopyrimidine-2-carboxylate

Structural Information

Molecular Formula
C6H6BrN3O2
SMILES
COC(=O)C1=NC=C(C(=N1)N)Br
InChI
InChI=1S/C6H6BrN3O2/c1-12-6(11)5-9-2-3(7)4(8)10-5/h2H,1H3,(H2,8,9,10)
InChIKey
QFPMDKUCSXAQLF-UHFFFAOYSA-N
Compound name
methyl 4-amino-5-bromopyrimidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

230.96434 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.97162 135.7
[M+Na]+ 253.95356 148.2
[M-H]- 229.95706 139.7
[M+NH4]+ 248.99816 154.5
[M+K]+ 269.92750 137.8
[M+H-H2O]+ 213.96160 134.3
[M+HCOO]- 275.96254 156.3
[M+CH3COO]- 289.97819 187.7
[M+Na-2H]- 251.93901 143.4
[M]+ 230.96379 154.6
[M]- 230.96489 154.6
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

patents stripe