CID 259624

3-pyridinepropanoic acid

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

14
References

1518
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