CID 86695923

Methyl 4-chloro-5-fluoropyridine-3-carboxylate

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: 32
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]+	190.00656	130.6
[M+Na]+	211.98850	141.6
[M-H]-	187.99200	132.3
[M+NH4]+	207.03310	150.2
[M+K]+	227.96244	138.7
[M+H-H2O]+	171.99654	124.5
[M+HCOO]-	233.99748	148.6
[M+CH3COO]-	248.01313	180.1
[M+Na-2H]-	209.97395	136.5
[M]+	188.99873	133.4
[M]-	188.99983	133.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe