CID 2775126

382-43-4

Structural Information

Molecular Formula

C₄H₅F₃O₃

SMILES

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

InChI

InChI=1S/C4H5F3O3/c5-4(6,7)2(1-8)3(9)10/h2,8H,1H2,(H,9,10)

InChIKey

PKKMMANRRSONBS-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 101
Patents: 158.01907 Da
Monoisotopic Mass: 0.2
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	125.4
[M+Na]+	181.008288	132.9
[M-H]-	157.011794	119.4
[M+NH4]+	176.052893	144.7
[M+K]+	196.982228	132.3
[M+H-H2O]+	141.016330	119.3
[M+HCOO]-	203.017271	141.0
[M+CH3COO]-	217.032921	170.5
[M+Na-2H]-	178.993736	129.0
[M]+	158.01852142	120.0
[M]-	158.01961858	120.0

Literature stripe

literature stripe

Patent stripe

patents stripe