CID 57949316

Methyl 2-cyano-4-fluoro-6-methylbenzoate

Structural Information

Molecular Formula

C₁₀H₈FNO₂

SMILES

CC1=CC(=CC(=C1C(=O)OC)C#N)F

InChI

InChI=1S/C10H8FNO2/c1-6-3-8(11)4-7(5-12)9(6)10(13)14-2/h3-4H,1-2H3

InChIKey

LVGDEACFPFFUFB-UHFFFAOYSA-N

Compound name

methyl 2-cyano-4-fluoro-6-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 193.05391 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]+	194.061186	136.6
[M+Na]+	216.043128	148.2
[M-H]-	192.046634	139.5
[M+NH4]+	211.087733	154.8
[M+K]+	232.017068	145.8
[M+H-H2O]+	176.051170	124.1
[M+HCOO]-	238.052111	156.1
[M+CH3COO]-	252.067761	196.9
[M+Na-2H]-	214.028576	140.4
[M]+	193.05336142	133.1
[M]-	193.05445858	133.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe