CID 55265172

Ethyl 2-cyano-5-fluorobenzoate

Structural Information

Molecular Formula

C₁₀H₈FNO₂

SMILES

CCOC(=O)C1=C(C=CC(=C1)F)C#N

InChI

InChI=1S/C10H8FNO2/c1-2-14-10(13)9-5-8(11)4-3-7(9)6-12/h3-5H,2H2,1H3

InChIKey

QMZSRWKQXUGYBE-UHFFFAOYSA-N

Compound name

ethyl 2-cyano-5-fluorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
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	137.4
[M+Na]+	216.043128	148.2
[M-H]-	192.046634	139.9
[M+NH4]+	211.087733	155.3
[M+K]+	232.017068	145.6
[M+H-H2O]+	176.051170	124.6
[M+HCOO]-	238.052111	156.9
[M+CH3COO]-	252.067761	195.8
[M+Na-2H]-	214.028576	141.8
[M]+	193.05336142	133.6
[M]-	193.05445858	133.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe