CID 53406050

1105979-57-4

Structural Information

Molecular Formula

C₈H₆F₃NO₂

SMILES

CC1=CC(=CN=C1C(F)(F)F)C(=O)O

InChI

InChI=1S/C8H6F3NO2/c1-4-2-5(7(13)14)3-12-6(4)8(9,10)11/h2-3H,1H3,(H,13,14)

InChIKey

HECOUXKBSDTMFZ-UHFFFAOYSA-N

Compound name

5-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 205.03506 Da
Monoisotopic Mass: 1.7
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]+	206.04234	145.1
[M+Na]+	228.02428	153.9
[M+NH4]+	223.06888	149.5
[M+K]+	243.99822	150.2
[M-H]-	204.02778	140.4
[M+Na-2H]-	226.00973	148.1
[M]+	205.03451	144.6
[M]-	205.03561	144.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe