CID 569815

15116-34-4

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

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

InChI

InChI=1S/C12H14O3/c1-12(2,11(14)15)8-10(13)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,14,15)

InChIKey

IGOADEDHOFTRIG-UHFFFAOYSA-N

Compound name

2,2-dimethyl-4-oxo-4-phenylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 60
Patents: 206.0943 Da
Monoisotopic Mass: 2.0
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]+	207.101576	144.9
[M+Na]+	229.083518	151.0
[M-H]-	205.087024	147.0
[M+NH4]+	224.128123	162.9
[M+K]+	245.057458	149.3
[M+H-H2O]+	189.091560	139.5
[M+HCOO]-	251.092501	164.5
[M+CH3COO]-	265.108151	184.0
[M+Na-2H]-	227.068966	149.4
[M]+	206.09375142	145.2
[M]-	206.09484858	145.2

Literature stripe

literature stripe

Patent stripe

patents stripe