CID 140785

Ethyl 5-bromonicotinate

Structural Information

Molecular Formula
C8H8BrNO2
SMILES
CCOC(=O)C1=CC(=CN=C1)Br
InChI
InChI=1S/C8H8BrNO2/c1-2-12-8(11)6-3-7(9)5-10-4-6/h3-5H,2H2,1H3
InChIKey
PCPIANOJERKFJI-UHFFFAOYSA-N
Compound name
ethyl 5-bromopyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

927
Patents

228.97385 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.98113 138.7
[M+Na]+ 251.96307 142.3
[M+NH4]+ 247.00767 143.0
[M+K]+ 267.93701 142.7
[M-H]- 227.96657 138.4
[M+Na-2H]- 249.94852 142.4
[M]+ 228.97330 137.9
[M]- 228.97440 137.9
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