CID 18412404

Ethyl 3-amino-4-fluorobenzoate

Structural Information

Molecular Formula

C₉H₁₀FNO₂

SMILES

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

InChI

InChI=1S/C9H10FNO2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2,11H2,1H3

InChIKey

XRJOTWKQZHOXTM-UHFFFAOYSA-N

Compound name

ethyl 3-amino-4-fluorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 84
Patents: 183.06955 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]+	184.07683	136.1
[M+Na]+	206.05877	144.6
[M-H]-	182.06227	138.5
[M+NH4]+	201.10337	155.8
[M+K]+	222.03271	142.8
[M+H-H2O]+	166.06681	129.4
[M+HCOO]-	228.06775	159.7
[M+CH3COO]-	242.08340	183.8
[M+Na-2H]-	204.04422	140.3
[M]+	183.06900	135.3
[M]-	183.07010	135.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe