CID 438

4-hydroxy-4-(3-pyridyl)butanoic acid

Structural Information

Molecular Formula
C9H11NO3
SMILES
C1=CC(=CN=C1)C(CCC(=O)O)O
InChI
InChI=1S/C9H11NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6,8,11H,3-4H2,(H,12,13)
InChIKey
STZOZPPVGWNSMC-UHFFFAOYSA-N
Compound name
4-hydroxy-4-pyridin-3-ylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

10
References

41
Patents

181.0739 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.08118 138.2
[M+Na]+ 204.06312 144.4
[M-H]- 180.06662 137.6
[M+NH4]+ 199.10772 155.0
[M+K]+ 220.03706 142.5
[M+H-H2O]+ 164.07116 131.8
[M+HCOO]- 226.07210 157.3
[M+CH3COO]- 240.08775 175.7
[M+Na-2H]- 202.04857 143.0
[M]+ 181.07335 137.2
[M]- 181.07445 137.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.