CID 96475

39998-25-9

Structural Information

Molecular Formula
C8H9NO2
SMILES
COC(=O)CC1=CN=CC=C1
InChI
InChI=1S/C8H9NO2/c1-11-8(10)5-7-3-2-4-9-6-7/h2-4,6H,5H2,1H3
InChIKey
PZXIEBDIPWIRGB-UHFFFAOYSA-N
Compound name
methyl 2-pyridin-3-ylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

210
Patents

151.06332 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.07060 130.1
[M+Na]+ 174.05254 142.8
[M+NH4]+ 169.09714 138.1
[M+K]+ 190.02648 136.9
[M-H]- 150.05604 131.2
[M+Na-2H]- 172.03799 137.3
[M]+ 151.06277 132.1
[M]- 151.06387 132.1
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