CID 11204982

819050-88-9

Structural Information

Molecular Formula

C₁₆H₂₂O₄

SMILES

CC(C)(CC1=CC(=CC=C1)CC(C)(C)C(=O)O)C(=O)O

InChI

InChI=1S/C16H22O4/c1-15(2,13(17)18)9-11-6-5-7-12(8-11)10-16(3,4)14(19)20/h5-8H,9-10H2,1-4H3,(H,17,18)(H,19,20)

InChIKey

BZWQVGTVYGEXTE-UHFFFAOYSA-N

Compound name

3-[3-(2-carboxy-2-methylpropyl)phenyl]-2,2-dimethylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 525
Patents: 278.1518 Da
Monoisotopic Mass: 3.3
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]+	279.15908	165.4
[M+Na]+	301.14102	174.0
[M+NH4]+	296.18562	170.2
[M+K]+	317.11496	171.3
[M-H]-	277.14452	163.3
[M+Na-2H]-	299.12647	168.1
[M]+	278.15125	165.8
[M]-	278.15235	165.8

Literature stripe

literature stripe

Patent stripe

patents stripe