CID 564292

15197-75-8

Structural Information

Molecular Formula
C8H9NO2
SMILES
C1=CC=NC(=C1)CCC(=O)O
InChI
InChI=1S/C8H9NO2/c10-8(11)5-4-7-3-1-2-6-9-7/h1-3,6H,4-5H2,(H,10,11)
InChIKey
AZYKGQOIAGPVCK-UHFFFAOYSA-N
Compound name
3-pyridin-2-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

693
Patents

151.06332 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.070596 129.7
[M+Na]+ 174.052538 137.1
[M-H]- 150.056044 130.6
[M+NH4]+ 169.097143 148.7
[M+K]+ 190.026478 135.4
[M+H-H2O]+ 134.060580 123.5
[M+HCOO]- 196.061521 151.5
[M+CH3COO]- 210.077171 172.2
[M+Na-2H]- 172.037986 136.9
[M]+ 151.06277142 129.4
[M]- 151.06386858 129.4
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