CID 84071108

Methyl 2-(4-bromopyridin-2-yl)acetate

Structural Information

Molecular Formula
C8H8BrNO2
SMILES
COC(=O)CC1=NC=CC(=C1)Br
InChI
InChI=1S/C8H8BrNO2/c1-12-8(11)5-7-4-6(9)2-3-10-7/h2-4H,5H2,1H3
InChIKey
URIFFMIHLPERQQ-UHFFFAOYSA-N
Compound name
methyl 2-(4-bromopyridin-2-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

228.97385 Da
Monoisotopic Mass

1.4
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

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