CID 84110137

1909308-39-9

Structural Information

Molecular Formula

C₉H₁₂N₂O₂

SMILES

CN(C)CC1=NC=CC(=C1)C(=O)O

InChI

InChI=1S/C9H12N2O2/c1-11(2)6-8-5-7(9(12)13)3-4-10-8/h3-5H,6H2,1-2H3,(H,12,13)

InChIKey

XDLRCMRVFSYPQN-UHFFFAOYSA-N

Compound name

2-[(dimethylamino)methyl]pyridine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 180.08987 Da
Monoisotopic Mass: -2.0
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]+	181.097146	137.7
[M+Na]+	203.079088	144.9
[M-H]-	179.082594	140.3
[M+NH4]+	198.123693	156.1
[M+K]+	219.053028	144.3
[M+H-H2O]+	163.087130	130.9
[M+HCOO]-	225.088071	160.7
[M+CH3COO]-	239.103721	184.8
[M+Na-2H]-	201.064536	143.2
[M]+	180.08932142	138.7
[M]-	180.09041858	138.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.