CID 83953554

1546993-86-5

Structural Information

Molecular Formula

C₁₀H₁₁ClO₃

SMILES

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

InChI

InChI=1S/C10H11ClO3/c1-6(12)7-4-5-8(13-2)10(14-3)9(7)11/h4-5H,1-3H3

InChIKey

XNVQNXSFTCDQPB-UHFFFAOYSA-N

Compound name

1-(2-chloro-3,4-dimethoxyphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 214.03967 Da
Monoisotopic Mass: 2.3
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]+	215.04695	139.9
[M+Na]+	237.02889	150.4
[M-H]-	213.03239	144.4
[M+NH4]+	232.07349	160.2
[M+K]+	253.00283	147.9
[M+H-H2O]+	197.03693	135.5
[M+HCOO]-	259.03787	159.6
[M+CH3COO]-	273.05352	187.7
[M+Na-2H]-	235.01434	144.1
[M]+	214.03912	146.4
[M]-	214.04022	146.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe