CID 21329195

Ethyl 5-bromopyrimidine-4-carboxylate

Structural Information

Molecular Formula
C7H7BrN2O2
SMILES
CCOC(=O)C1=NC=NC=C1Br
InChI
InChI=1S/C7H7BrN2O2/c1-2-12-7(11)6-5(8)3-9-4-10-6/h3-4H,2H2,1H3
InChIKey
GHOKOMYFAWORIY-UHFFFAOYSA-N
Compound name
ethyl 5-bromopyrimidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

229.96909 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.97637 135.9
[M+Na]+ 252.95831 148.2
[M-H]- 228.96181 140.0
[M+NH4]+ 248.00291 155.2
[M+K]+ 268.93225 138.4
[M+H-H2O]+ 212.96635 135.1
[M+HCOO]- 274.96729 155.9
[M+CH3COO]- 288.98294 185.5
[M+Na-2H]- 250.94376 144.6
[M]+ 229.96854 156.6
[M]- 229.96964 156.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe