CID 86695923

1454913-72-4

Structural Information

Molecular Formula

C₇H₅ClFNO₂

SMILES

COC(=O)C1=CN=CC(=C1Cl)F

InChI

InChI=1S/C7H5ClFNO2/c1-12-7(11)4-2-10-3-5(9)6(4)8/h2-3H,1H3

InChIKey

YABUXSHSEYDQJQ-UHFFFAOYSA-N

Compound name

methyl 4-chloro-5-fluoropyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38
Patents: 188.99928 Da
Monoisotopic Mass: 1.4
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]+	190.006556	130.6
[M+Na]+	211.988498	141.6
[M-H]-	187.992004	132.3
[M+NH4]+	207.033103	150.2
[M+K]+	227.962438	138.7
[M+H-H2O]+	171.996540	124.5
[M+HCOO]-	233.997481	148.6
[M+CH3COO]-	248.013131	180.1
[M+Na-2H]-	209.973946	136.5
[M]+	188.99873142	133.4
[M]-	188.99982858	133.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe