CID 59123789

1548835-38-6

Structural Information

Molecular Formula

C₁₄H₂₀O₂

SMILES

CC(C)(C)C(CCC1=CC=CC=C1)C(=O)O

InChI

InChI=1S/C14H20O2/c1-14(2,3)12(13(15)16)10-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,15,16)

InChIKey

MIBRENCLUDWZDQ-UHFFFAOYSA-N

Compound name

3,3-dimethyl-2-(2-phenylethyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 220.14633 Da
Monoisotopic Mass: 3.8
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]+	221.15361	152.7
[M+Na]+	243.13555	157.9
[M-H]-	219.13905	154.5
[M+NH4]+	238.18015	170.4
[M+K]+	259.10949	155.7
[M+H-H2O]+	203.14359	147.2
[M+HCOO]-	265.14453	171.3
[M+CH3COO]-	279.16018	188.3
[M+Na-2H]-	241.12100	156.1
[M]+	220.14578	153.0
[M]-	220.14688	153.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe