CID 137928090

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

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.03760 135.5
[M+Na]+ 229.01954 145.2
[M-H]- 205.02304 132.9
[M+NH4]+ 224.06414 150.6
[M+K]+ 244.99348 144.4
[M+H-H2O]+ 189.02758 120.8
[M+HCOO]- 251.02852 148.8
[M+CH3COO]- 265.04417 191.4
[M+Na-2H]- 227.00499 142.2
[M]+ 206.02977 127.5
[M]- 206.03087 127.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.