CID 18760917

2-(trifluoromethoxy)propionic acid

Structural Information

Molecular Formula

C₄H₅F₃O₃

SMILES

CC(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)

InChIKey

DTDBPQYWQLGLLH-UHFFFAOYSA-N

Compound name

2-(trifluoromethoxy)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
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]+	159.02635	124.6
[M+Na]+	181.00829	132.6
[M-H]-	157.01179	120.1
[M+NH4]+	176.05289	144.7
[M+K]+	196.98223	132.9
[M+H-H2O]+	141.01633	118.4
[M+HCOO]-	203.01727	141.8
[M+CH3COO]-	217.03292	173.1
[M+Na-2H]-	178.99374	128.8
[M]+	158.01852	121.2
[M]-	158.01962	121.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe