CID 10313535

1378246-71-9

Structural Information

Molecular Formula

C₆H₆F₃NO₃

SMILES

C1CN(C1C(=O)O)C(=O)C(F)(F)F

InChI

InChI=1S/C6H6F3NO3/c7-6(8,9)5(13)10-2-1-3(10)4(11)12/h3H,1-2H2,(H,11,12)

InChIKey

WXLABTHHHSXWLD-UHFFFAOYSA-N

Compound name

1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 197.02998 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]+	198.03726	137.9
[M+Na]+	220.01920	144.2
[M-H]-	196.02270	135.1
[M+NH4]+	215.06380	148.5
[M+K]+	235.99314	146.3
[M+H-H2O]+	180.02724	125.1
[M+HCOO]-	242.02818	151.5
[M+CH3COO]-	256.04383	182.9
[M+Na-2H]-	218.00465	139.7
[M]+	197.02943	141.1
[M]-	197.03053	141.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe