CID 2782781

Ethyl 4-chloro-2-fluorobenzoate

Structural Information

Molecular Formula

C₉H₈ClFO₂

SMILES

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

InChI

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

InChIKey

MVPSCBLITKTKLF-UHFFFAOYSA-N

Compound name

ethyl 4-chloro-2-fluorobenzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 9
Patents: 202.01968 Da
Monoisotopic Mass: 3.3
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]+	203.02696	137.4
[M+Na]+	225.00890	150.7
[M+NH4]+	220.05350	145.6
[M+K]+	240.98284	144.1
[M-H]-	201.01240	137.9
[M+Na-2H]-	222.99435	143.8
[M]+	202.01913	139.7
[M]-	202.02023	139.7

Literature stripe

literature stripe

Patent stripe

patents stripe