CID 119095982

3821-82-7

Structural Information

Molecular Formula

C₄H₅F₃O₄

SMILES

C(C(C(=O)O)(C(F)(F)F)O)O

InChI

InChI=1S/C4H5F3O4/c5-4(6,7)3(11,1-8)2(9)10/h8,11H,1H2,(H,9,10)

InChIKey

LZQWASNZOATUPA-UHFFFAOYSA-N

Compound name

3,3,3-trifluoro-2-hydroxy-2-(hydroxymethyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 174.01399 Da
Monoisotopic Mass: -0.6
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]+	175.02127	128.1
[M+Na]+	197.00321	135.8
[M-H]-	173.00671	120.9
[M+NH4]+	192.04781	146.1
[M+K]+	212.97715	134.7
[M+H-H2O]+	157.01125	122.6
[M+HCOO]-	219.01219	141.9
[M+CH3COO]-	233.02784	169.7
[M+Na-2H]-	194.98866	133.5
[M]+	174.01344	122.4
[M]-	174.01454	122.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.