CID 2736828

Methyl 5-bromonicotinoylacetate

Structural Information

Molecular Formula
C9H8BrNO3
SMILES
COC(=O)CC(=O)C1=CC(=CN=C1)Br
InChI
InChI=1S/C9H8BrNO3/c1-14-9(13)3-8(12)6-2-7(10)5-11-4-6/h2,4-5H,3H2,1H3
InChIKey
YVDRZMXIMURBFZ-UHFFFAOYSA-N
Compound name
methyl 3-(5-bromopyridin-3-yl)-3-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

256.96875 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.97603 143.5
[M+Na]+ 279.95797 154.8
[M-H]- 255.96147 148.6
[M+NH4]+ 275.00257 162.7
[M+K]+ 295.93191 144.9
[M+H-H2O]+ 239.96601 142.8
[M+HCOO]- 301.96695 163.4
[M+CH3COO]- 315.98260 190.4
[M+Na-2H]- 277.94342 149.8
[M]+ 256.96820 164.3
[M]- 256.96930 164.3
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