CID 488287

4-[2-[4-(4,5-dihydro-1,2,4-oxadiazol-5-yl)phenyl]-2,2-difluoro-1-hydroxy-ethyl]benzonitrile

Structural Information

Molecular Formula
C17H13F2N3O2
SMILES
C1=CC(=CC=C1C#N)C(C(C2=CC=C(C=C2)C3N=CNO3)(F)F)O
InChI
InChI=1S/C17H13F2N3O2/c18-17(19,15(23)12-3-1-11(9-20)2-4-12)14-7-5-13(6-8-14)16-21-10-22-24-16/h1-8,10,15-16,23H,(H,21,22)
InChIKey
GJEZJOPVRVTBEF-UHFFFAOYSA-N
Compound name
4-[2-[4-(2,5-dihydro-1,2,4-oxadiazol-5-yl)phenyl]-2,2-difluoro-1-hydroxyethyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.0976 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.10488 174.0
[M+Na]+ 352.08682 182.3
[M-H]- 328.09032 174.2
[M+NH4]+ 347.13142 181.9
[M+K]+ 368.06076 175.9
[M+H-H2O]+ 312.09486 156.5
[M+HCOO]- 374.09580 183.9
[M+CH3COO]- 388.11145 181.1
[M+Na-2H]- 350.07227 175.2
[M]+ 329.09705 163.8
[M]- 329.09815 163.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.