CID 11481387

28394-58-3

Structural Information

Molecular Formula

C₉H₈Cl₂O₂

SMILES

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

InChI

InChI=1S/C9H8Cl2O2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3

InChIKey

YONQPSPHUKKUEJ-UHFFFAOYSA-N

Compound name

ethyl 3,4-dichlorobenzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 34
Patents: 217.99013 Da
Monoisotopic Mass: 4.2
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]+	218.997406	139.1
[M+Na]+	240.979348	149.6
[M-H]-	216.982854	142.7
[M+NH4]+	236.023953	159.4
[M+K]+	256.953288	145.2
[M+H-H2O]+	200.987390	135.6
[M+HCOO]-	262.988331	153.8
[M+CH3COO]-	277.003981	185.5
[M+Na-2H]-	238.964796	143.7
[M]+	217.98958142	144.3
[M]-	217.99067858	144.3

Literature stripe

literature stripe

Patent stripe

patents stripe