CID 108

3-pyridineacetic acid

Structural Information

Molecular Formula
C7H7NO2
SMILES
C1=CC(=CN=C1)CC(=O)O
InChI
InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)
InChIKey
WGNUNYPERJMVRM-UHFFFAOYSA-N
Compound name
2-pyridin-3-ylacetic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

20
References

4249
Patents

137.04768 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.05496 125.1
[M+Na]+ 160.03690 132.9
[M-H]- 136.04040 126.2
[M+NH4]+ 155.08150 144.6
[M+K]+ 176.01084 131.4
[M+H-H2O]+ 120.04494 119.0
[M+HCOO]- 182.04588 147.2
[M+CH3COO]- 196.06153 169.2
[M+Na-2H]- 158.02235 132.8
[M]+ 137.04713 124.4
[M]- 137.04823 124.4
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