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
2
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]+ 182.081176 138.2
[M+Na]+ 204.063118 144.4
[M-H]- 180.066624 137.6
[M+NH4]+ 199.107723 155.0
[M+K]+ 220.037058 142.5
[M+H-H2O]+ 164.071160 131.8
[M+HCOO]- 226.072101 157.3
[M+CH3COO]- 240.087751 175.7
[M+Na-2H]- 202.048566 143.0
[M]+ 181.07335142 137.2
[M]- 181.07444858 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

literature stripe

Patent stripe

patents stripe