CID 289763

4-(3,4-dichlorophenyl)-4-oxobutyric acid

Structural Information

Molecular Formula

C₁₀H₈Cl₂O₃

SMILES

C1=CC(=C(C=C1C(=O)CCC(=O)O)Cl)Cl

InChI

InChI=1S/C10H8Cl2O3/c11-7-2-1-6(5-8(7)12)9(13)3-4-10(14)15/h1-2,5H,3-4H2,(H,14,15)

InChIKey

DPCXOOJTAKKWIC-UHFFFAOYSA-N

Compound name

4-(3,4-dichlorophenyl)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 182
Patents: 245.98505 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]+	246.992326	144.7
[M+Na]+	268.974268	154.3
[M-H]-	244.977774	146.9
[M+NH4]+	264.018873	162.9
[M+K]+	284.948208	149.1
[M+H-H2O]+	228.982310	141.4
[M+HCOO]-	290.983251	157.1
[M+CH3COO]-	304.998901	188.6
[M+Na-2H]-	266.959716	147.2
[M]+	245.98450142	148.8
[M]-	245.98559858	148.8

Literature stripe

literature stripe

Patent stripe

patents stripe