CID 39058321

1027514-14-2

Structural Information

Molecular Formula

C₁₂H₁₄F₂O₂

SMILES

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

InChI

InChI=1S/C12H14F2O2/c1-11(2,3)8-4-6-9(7-5-8)12(13,14)10(15)16/h4-7H,1-3H3,(H,15,16)

InChIKey

SQCCTMODTJDWCG-UHFFFAOYSA-N

Compound name

2-(4-tert-butylphenyl)-2,2-difluoroacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 148
Patents: 228.09619 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]+	229.10347	147.4
[M+Na]+	251.08541	155.2
[M-H]-	227.08891	147.4
[M+NH4]+	246.13001	165.1
[M+K]+	267.05935	152.7
[M+H-H2O]+	211.09345	141.1
[M+HCOO]-	273.09439	163.9
[M+CH3COO]-	287.11004	188.5
[M+Na-2H]-	249.07086	152.2
[M]+	228.09564	145.1
[M]-	228.09674	145.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe