CID 2734920

3,3,3-trifluoro-dl-alanine

Structural Information

Molecular Formula

C₃H₄F₃NO₂

SMILES

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

InChI

InChI=1S/C3H4F3NO2/c4-3(5,6)1(7)2(8)9/h1H,7H2,(H,8,9)

InChIKey

HMJQKIDUCWWIBW-UHFFFAOYSA-N

Compound name

2-amino-3,3,3-trifluoropropanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 14
References: 750
Patents: 143.01941 Da
Monoisotopic Mass: -2.3
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]+	144.02669	121.9
[M+Na]+	166.00863	129.4
[M-H]-	142.01213	116.9
[M+NH4]+	161.05323	141.9
[M+K]+	181.98257	129.0
[M+H-H2O]+	126.01667	115.4
[M+HCOO]-	188.01761	139.5
[M+CH3COO]-	202.03326	172.3
[M+Na-2H]-	163.99408	125.5
[M]+	143.01886	114.7
[M]-	143.01996	114.7

Literature stripe

literature stripe

Patent stripe

patents stripe