CID 437

4-oxo-4-(pyridin-3-yl)butanoic acid

Structural Information

Molecular Formula
C9H9NO3
SMILES
C1=CC(=CN=C1)C(=O)CCC(=O)O
InChI
InChI=1S/C9H9NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6H,3-4H2,(H,12,13)
InChIKey
JGSUNMCABQUBOY-UHFFFAOYSA-N
Compound name
4-oxo-4-pyridin-3-ylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

12
References

216
Patents

179.05824 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.06552 136.1
[M+Na]+ 202.04746 143.1
[M-H]- 178.05096 137.0
[M+NH4]+ 197.09206 153.7
[M+K]+ 218.02140 141.4
[M+H-H2O]+ 162.05550 129.6
[M+HCOO]- 224.05644 157.0
[M+CH3COO]- 238.07209 177.3
[M+Na-2H]- 200.03291 141.5
[M]+ 179.05769 136.3
[M]- 179.05879 136.3
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