CID 69061212

941696-11-3

Structural Information

Molecular Formula

C₁₂H₁₃ClO₄

SMILES

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

InChI

InChI=1S/C12H13ClO4/c1-3-17-12(15)7-11(14)9-5-4-8(16-2)6-10(9)13/h4-6H,3,7H2,1-2H3

InChIKey

OYFMBFWBWVAOGI-UHFFFAOYSA-N

Compound name

ethyl 3-(2-chloro-4-methoxyphenyl)-3-oxopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 256.05023 Da
Monoisotopic Mass: 2.6
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]+	257.05751	151.5
[M+Na]+	279.03945	160.3
[M-H]-	255.04295	155.5
[M+NH4]+	274.08405	169.7
[M+K]+	295.01339	157.7
[M+H-H2O]+	239.04749	146.5
[M+HCOO]-	301.04843	170.0
[M+CH3COO]-	315.06408	193.9
[M+Na-2H]-	277.02490	154.2
[M]+	256.04968	158.5
[M]-	256.05078	158.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe