CID 45158822

155377-05-2

Structural Information

Molecular Formula

C₈H₆F₃NO₂

SMILES

COC(=O)C1=NC(=CC=C1)C(F)(F)F

InChI

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

InChIKey

AYABEJGGSWJVPN-UHFFFAOYSA-N

Compound name

methyl 6-(trifluoromethyl)pyridine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 365
Patents: 205.03506 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]+	206.04234	136.9
[M+Na]+	228.02428	146.4
[M-H]-	204.02778	135.8
[M+NH4]+	223.06888	154.8
[M+K]+	243.99822	144.7
[M+H-H2O]+	188.03232	128.3
[M+HCOO]-	250.03326	155.4
[M+CH3COO]-	264.04891	183.3
[M+Na-2H]-	226.00973	142.8
[M]+	205.03451	134.7
[M]-	205.03561	134.7

Literature stripe

literature stripe

Patent stripe

patents stripe