CID 20281479

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

Structural Information

Molecular Formula

C₁₂H₁₃ClO₃

SMILES

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

InChI

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

InChIKey

RREJHOGJJSEUIQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
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	149.2
[M+Na]+	263.044548	157.1
[M-H]-	239.048054	151.8
[M+NH4]+	258.089153	167.1
[M+K]+	279.018488	153.4
[M+H-H2O]+	223.052590	145.0
[M+HCOO]-	285.053531	164.4
[M+CH3COO]-	299.069181	189.0
[M+Na-2H]-	261.029996	152.8
[M]+	240.05478142	152.1
[M]-	240.05587858	152.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe