CID 437

4192-31-8

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
3
Annotation Hits

12
References

177
Patents

179.05824 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.065516 136.1
[M+Na]+ 202.047458 143.1
[M-H]- 178.050964 137.0
[M+NH4]+ 197.092063 153.7
[M+K]+ 218.021398 141.4
[M+H-H2O]+ 162.055500 129.6
[M+HCOO]- 224.056441 157.0
[M+CH3COO]- 238.072091 177.3
[M+Na-2H]- 200.032906 141.5
[M]+ 179.05769142 136.3
[M]- 179.05878858 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