CID 137928090

2260937-58-2

Structural Information

Molecular Formula

C₇H₅F₃N₂O₂

SMILES

C1=COC(=N1)C(CC#N)(C(F)(F)F)O

InChI

InChI=1S/C7H5F3N2O2/c8-7(9,10)6(13,1-2-11)5-12-3-4-14-5/h3-4,13H,1H2

InChIKey

KYUMJOACFMSDLH-UHFFFAOYSA-N

Compound name

4,4,4-trifluoro-3-hydroxy-3-(1,3-oxazol-2-yl)butanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 206.03032 Da
Monoisotopic Mass: 0.1
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]+	207.037596	135.5
[M+Na]+	229.019538	145.2
[M-H]-	205.023044	132.9
[M+NH4]+	224.064143	150.6
[M+K]+	244.993478	144.4
[M+H-H2O]+	189.027580	120.8
[M+HCOO]-	251.028521	148.8
[M+CH3COO]-	265.044171	191.4
[M+Na-2H]-	227.004986	142.2
[M]+	206.02977142	127.5
[M]-	206.03086858	127.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.