CID 140785

Ethyl 5-bromopyridine-3-carboxylate

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

988
Patents

228.97385 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.981126 137.7
[M+Na]+ 251.963068 149.5
[M-H]- 227.966574 142.9
[M+NH4]+ 247.007673 158.2
[M+K]+ 267.937008 139.6
[M+H-H2O]+ 211.971110 137.4
[M+HCOO]- 273.972051 158.5
[M+CH3COO]- 287.987701 185.7
[M+Na-2H]- 249.948516 145.7
[M]+ 228.97330142 158.1
[M]- 228.97439858 158.1
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