CID 75530082

1408279-13-9

Structural Information

Molecular Formula

C₆H₉F₃O₃

SMILES

CC(C)(COC(F)(F)F)C(=O)O

InChI

InChI=1S/C6H9F3O3/c1-5(2,4(10)11)3-12-6(7,8)9/h3H2,1-2H3,(H,10,11)

InChIKey

PLKRISCWIHQPFT-UHFFFAOYSA-N

Compound name

2,2-dimethyl-3-(trifluoromethoxy)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 186.05038 Da
Monoisotopic Mass: 1.7
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]+	187.05766	133.5
[M+Na]+	209.03960	141.4
[M-H]-	185.04310	128.9
[M+NH4]+	204.08420	152.7
[M+K]+	225.01354	141.1
[M+H-H2O]+	169.04764	127.5
[M+HCOO]-	231.04858	149.5
[M+CH3COO]-	245.06423	178.7
[M+Na-2H]-	207.02505	138.8
[M]+	186.04983	131.0
[M]-	186.05093	131.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe