CID 2758814

Ethyl 3-chlorobenzoylformate

Structural Information

Molecular Formula

C₁₀H₉ClO₃

SMILES

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

InChI

InChI=1S/C10H9ClO3/c1-2-14-10(13)9(12)7-4-3-5-8(11)6-7/h3-6H,2H2,1H3

InChIKey

AORWOAPLLYVOEU-UHFFFAOYSA-N

Compound name

ethyl 2-(3-chlorophenyl)-2-oxoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 212.02402 Da
Monoisotopic Mass: 2.7
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]+	213.031296	140.3
[M+Na]+	235.013238	149.2
[M-H]-	211.016744	144.3
[M+NH4]+	230.057843	160.0
[M+K]+	250.987178	146.3
[M+H-H2O]+	195.021280	135.6
[M+HCOO]-	257.022221	159.3
[M+CH3COO]-	271.037871	184.6
[M+Na-2H]-	232.998686	144.6
[M]+	212.02347142	144.7
[M]-	212.02456858	144.7

Literature stripe

literature stripe

Patent stripe

patents stripe