CID 154577700

1379317-40-4

Structural Information

Molecular Formula
C9H8BrNO3
SMILES
CCOC(=O)C(=O)C1=C(C=CC=N1)Br
InChI
InChI=1S/C9H8BrNO3/c1-2-14-9(13)8(12)7-6(10)4-3-5-11-7/h3-5H,2H2,1H3
InChIKey
WQSIDMGVSWTJEX-UHFFFAOYSA-N
Compound name
ethyl 2-(3-bromopyridin-2-yl)-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.96875 Da
Monoisotopic Mass

2.0
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

No patent data available for this compound.