CID 217663

5-propylpicolinic acid

Structural Information

Molecular Formula

C₉H₁₁NO₂

SMILES

CCCC1=CN=C(C=C1)C(=O)O

InChI

InChI=1S/C9H11NO2/c1-2-3-7-4-5-8(9(11)12)10-6-7/h4-6H,2-3H2,1H3,(H,11,12)

InChIKey

RAQLHHNBGLJEAK-UHFFFAOYSA-N

Compound name

5-propylpyridine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 165.07898 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	166.086256	133.8
[M+Na]+	188.068198	141.8
[M-H]-	164.071704	135.0
[M+NH4]+	183.112803	152.6
[M+K]+	204.042138	139.8
[M+H-H2O]+	148.076240	127.7
[M+HCOO]-	210.077181	155.3
[M+CH3COO]-	224.092831	176.4
[M+Na-2H]-	186.053646	139.7
[M]+	165.07843142	134.3
[M]-	165.07952858	134.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe