CID 2757410

676348-55-3

Structural Information

Molecular Formula

C₁₂H₁₃ClO₃

SMILES

CC(=O)C(CC1=CC=CC=C1Cl)C(=O)OC

InChI

InChI=1S/C12H13ClO3/c1-8(14)10(12(15)16-2)7-9-5-3-4-6-11(9)13/h3-6,10H,7H2,1-2H3

InChIKey

MJVOECDQEZFFKP-UHFFFAOYSA-N

Compound name

methyl 2-[(2-chlorophenyl)methyl]-3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 240.05533 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]+	241.062606	149.3
[M+Na]+	263.044548	157.1
[M-H]-	239.048054	153.0
[M+NH4]+	258.089153	167.8
[M+K]+	279.018488	154.2
[M+H-H2O]+	223.052590	144.4
[M+HCOO]-	285.053531	166.6
[M+CH3COO]-	299.069181	191.5
[M+Na-2H]-	261.029996	151.4
[M]+	240.05478142	153.9
[M]-	240.05587858	153.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe