CID 2758180

677326-68-0

Structural Information

Molecular Formula

C₁₀H₈Cl₂O₃

SMILES

COC(=O)CC(=O)C1=CC(=CC(=C1)Cl)Cl

InChI

InChI=1S/C10H8Cl2O3/c1-15-10(14)5-9(13)6-2-7(11)4-8(12)3-6/h2-4H,5H2,1H3

InChIKey

BETPUTPVCQPHBG-UHFFFAOYSA-N

Compound name

methyl 3-(3,5-dichlorophenyl)-3-oxopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 245.98505 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]+	246.99233	144.4
[M+Na]+	268.97427	154.6
[M-H]-	244.97777	148.1
[M+NH4]+	264.01887	163.5
[M+K]+	284.94821	150.3
[M+H-H2O]+	228.98231	140.9
[M+HCOO]-	290.98325	158.4
[M+CH3COO]-	304.99890	190.4
[M+Na-2H]-	266.95972	147.5
[M]+	245.98450	150.3
[M]-	245.98560	150.3

Literature stripe

literature stripe

Patent stripe

patents stripe