CID 120344

5-hexylpicolinic acid

Structural Information

Molecular Formula

C₁₂H₁₇NO₂

SMILES

CCCCCCC1=CN=C(C=C1)C(=O)O

InChI

InChI=1S/C12H17NO2/c1-2-3-4-5-6-10-7-8-11(12(14)15)13-9-10/h7-9H,2-6H2,1H3,(H,14,15)

InChIKey

LRVWMFHQTPNPJY-UHFFFAOYSA-N

Compound name

5-hexylpyridine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 207.12593 Da
Monoisotopic Mass: 3.7
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]+	208.133206	147.8
[M+Na]+	230.115148	154.4
[M-H]-	206.118654	148.3
[M+NH4]+	225.159753	164.8
[M+K]+	246.089088	151.6
[M+H-H2O]+	190.123190	140.9
[M+HCOO]-	252.124131	168.2
[M+CH3COO]-	266.139781	185.5
[M+Na-2H]-	228.100596	152.0
[M]+	207.12538142	149.3
[M]-	207.12647858	149.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe