CID 24820418

Benzoic acid, 3-chloro-2-fluoro-, ethyl ester

Structural Information

Molecular Formula

C₉H₈ClFO₂

SMILES

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

InChI

InChI=1S/C9H8ClFO2/c1-2-13-9(12)6-4-3-5-7(10)8(6)11/h3-5H,2H2,1H3

InChIKey

MCNAALBXEILIIB-UHFFFAOYSA-N

Compound name

ethyl 3-chloro-2-fluorobenzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3
Patents: 202.01968 Da
Monoisotopic Mass: 2.9
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]+	203.026956	135.8
[M+Na]+	225.008898	146.1
[M-H]-	201.012404	138.7
[M+NH4]+	220.053503	156.4
[M+K]+	240.982838	142.7
[M+H-H2O]+	185.016940	130.5
[M+HCOO]-	247.017881	154.6
[M+CH3COO]-	261.033531	183.5
[M+Na-2H]-	222.994346	140.6
[M]+	202.01913142	138.9
[M]-	202.02022858	138.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe