CID 75530459

1286762-00-2

Structural Information

Molecular Formula

C₄H₅F₃O₃

SMILES

C[C@@H](C(=O)O)OC(F)(F)F

InChI

InChI=1S/C4H5F3O3/c1-2(3(8)9)10-4(5,6)7/h2H,1H3,(H,8,9)/t2-/m0/s1

InChIKey

DTDBPQYWQLGLLH-REOHCLBHSA-N

Compound name

(2S)-2-(trifluoromethoxy)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 158.01907 Da
Monoisotopic Mass: 1.3
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]+	159.026346	124.6
[M+Na]+	181.008288	132.6
[M-H]-	157.011794	120.1
[M+NH4]+	176.052893	144.7
[M+K]+	196.982228	132.9
[M+H-H2O]+	141.016330	118.4
[M+HCOO]-	203.017271	141.8
[M+CH3COO]-	217.032921	173.1
[M+Na-2H]-	178.993736	128.8
[M]+	158.01852142	121.2
[M]-	158.01961858	121.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.