CID 5278380

2-[1,1,2-trifluoro-2-(3-pyridyl)ethyl]-1,3-benzoxazole

Structural Information

Molecular Formula
C14H9F3N2O
SMILES
C1=CC=C2C(=C1)N=C(O2)C(C(C3=CN=CC=C3)F)(F)F
InChI
InChI=1S/C14H9F3N2O/c15-12(9-4-3-7-18-8-9)14(16,17)13-19-10-5-1-2-6-11(10)20-13/h1-8,12H
InChIKey
VVOGGKGGFSLYAB-UHFFFAOYSA-N
Compound name
2-(1,1,2-trifluoro-2-pyridin-3-ylethyl)-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.0667 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.07398 157.0
[M+Na]+ 301.05592 167.4
[M-H]- 277.05942 159.4
[M+NH4]+ 296.10052 171.5
[M+K]+ 317.02986 163.4
[M+H-H2O]+ 261.06396 146.2
[M+HCOO]- 323.06490 174.2
[M+CH3COO]- 337.08055 168.8
[M+Na-2H]- 299.04137 163.9
[M]+ 278.06615 156.2
[M]- 278.06725 156.2
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.