CID 118086184

1369936-05-9

Structural Information

Molecular Formula

C₁₁H₁₁F₃O₃

SMILES

CC(C)OC1=CC(=CC(=C1)C(F)(F)F)C(=O)O

InChI

InChI=1S/C11H11F3O3/c1-6(2)17-9-4-7(10(15)16)3-8(5-9)11(12,13)14/h3-6H,1-2H3,(H,15,16)

InChIKey

VMTKWGNIIUGRPN-UHFFFAOYSA-N

Compound name

3-propan-2-yloxy-5-(trifluoromethyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 248.06602 Da
Monoisotopic Mass: 3.1
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]+	249.07330	148.7
[M+Na]+	271.05524	157.0
[M-H]-	247.05874	147.5
[M+NH4]+	266.09984	165.5
[M+K]+	287.02918	154.9
[M+H-H2O]+	231.06328	141.0
[M+HCOO]-	293.06422	165.2
[M+CH3COO]-	307.07987	191.9
[M+Na-2H]-	269.04069	150.6
[M]+	248.06547	146.5
[M]-	248.06657	146.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe