CID 5278376

[2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-(3-pyridyl)ethyl] acetate

Structural Information

Molecular Formula
C16H12F2N2O3
SMILES
CC(=O)OC(C1=CN=CC=C1)C(C2=NC3=CC=CC=C3O2)(F)F
InChI
InChI=1S/C16H12F2N2O3/c1-10(21)22-14(11-5-4-8-19-9-11)16(17,18)15-20-12-6-2-3-7-13(12)23-15/h2-9,14H,1H3
InChIKey
KWWRXWPOGLRRNR-UHFFFAOYSA-N
Compound name
[2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-pyridin-3-ylethyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.0816 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.08888 169.0
[M+Na]+ 341.07082 178.0
[M-H]- 317.07432 172.6
[M+NH4]+ 336.11542 181.6
[M+K]+ 357.04476 175.3
[M+H-H2O]+ 301.07886 158.7
[M+HCOO]- 363.07980 186.1
[M+CH3COO]- 377.09545 203.9
[M+Na-2H]- 339.05627 174.5
[M]+ 318.08105 171.3
[M]- 318.08215 171.3
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.