CID 89879912

1476762-29-4

Structural Information

Molecular Formula

C₈H₇F₃N₂O₂

SMILES

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

InChI

InChI=1S/C8H7F3N2O2/c1-15-7(14)4-2-5(8(9,10)11)6(12)13-3-4/h2-3H,1H3,(H2,12,13)

InChIKey

PNRVQEBDGUQKBI-UHFFFAOYSA-N

Compound name

methyl 6-amino-5-(trifluoromethyl)pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 220.04596 Da
Monoisotopic Mass: 1.2
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]+	221.05324	141.6
[M+Na]+	243.03518	151.1
[M-H]-	219.03868	140.3
[M+NH4]+	238.07978	158.5
[M+K]+	259.00912	149.0
[M+H-H2O]+	203.04322	132.8
[M+HCOO]-	265.04416	160.5
[M+CH3COO]-	279.05981	188.7
[M+Na-2H]-	241.02063	146.0
[M]+	220.04541	138.0
[M]-	220.04651	138.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe