CID 19827398

4-(2-chlorophenyl)-2-oxobutanoicacid

Structural Information

Molecular Formula

C₁₀H₉ClO₃

SMILES

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

InChI

InChI=1S/C10H9ClO3/c11-8-4-2-1-3-7(8)5-6-9(12)10(13)14/h1-4H,5-6H2,(H,13,14)

InChIKey

BXTCFOTYBFRZMN-UHFFFAOYSA-N

Compound name

4-(2-chlorophenyl)-2-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 212.02402 Da
Monoisotopic Mass: 2.2
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]+	213.03130	141.8
[M+Na]+	235.01324	154.2
[M+NH4]+	230.05784	149.3
[M+K]+	250.98718	148.6
[M-H]-	211.01674	142.3
[M+Na-2H]-	232.99869	147.4
[M]+	212.02347	143.8
[M]-	212.02457	143.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe