CID 66545202

Methyl 2-cyano-4-fluoro-5-methoxybenzoate

Structural Information

Molecular Formula

C₁₀H₈FNO₃

SMILES

COC1=C(C=C(C(=C1)C(=O)OC)C#N)F

InChI

InChI=1S/C10H8FNO3/c1-14-9-4-7(10(13)15-2)6(5-12)3-8(9)11/h3-4H,1-2H3

InChIKey

BCLPGYZAAGVJHL-UHFFFAOYSA-N

Compound name

methyl 2-cyano-4-fluoro-5-methoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 209.04883 Da
Monoisotopic Mass: 1.6
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]+	210.056106	138.9
[M+Na]+	232.038048	150.3
[M-H]-	208.041554	141.7
[M+NH4]+	227.082653	156.4
[M+K]+	248.011988	148.5
[M+H-H2O]+	192.046090	126.1
[M+HCOO]-	254.047031	158.6
[M+CH3COO]-	268.062681	198.8
[M+Na-2H]-	230.023496	142.7
[M]+	209.04828142	136.7
[M]-	209.04937858	136.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe