CID 12586777

76594-12-2

Structural Information

Molecular Formula
C9H11NO3
SMILES
CCCC1=CC(=CC(=O)N1)C(=O)O
InChI
InChI=1S/C9H11NO3/c1-2-3-7-4-6(9(12)13)5-8(11)10-7/h4-5H,2-3H2,1H3,(H,10,11)(H,12,13)
InChIKey
PYSVTSVFECQJQL-UHFFFAOYSA-N
Compound name
2-oxo-6-propyl-1H-pyridine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

181.0739 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.08118 136.2
[M+Na]+ 204.06312 144.8
[M-H]- 180.06662 136.3
[M+NH4]+ 199.10772 153.7
[M+K]+ 220.03706 141.8
[M+H-H2O]+ 164.07116 130.3
[M+HCOO]- 226.07210 156.5
[M+CH3COO]- 240.08775 176.4
[M+Na-2H]- 202.04857 140.8
[M]+ 181.07335 135.9
[M]- 181.07445 135.9
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