CID 5278379

[2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-phenyl-ethyl] pyridine-4-carboxylate

Structural Information

Molecular Formula
C21H14F2N2O3
SMILES
C1=CC=C(C=C1)C(C(C2=NC3=CC=CC=C3O2)(F)F)OC(=O)C4=CC=NC=C4
InChI
InChI=1S/C21H14F2N2O3/c22-21(23,20-25-16-8-4-5-9-17(16)27-20)18(14-6-2-1-3-7-14)28-19(26)15-10-12-24-13-11-15/h1-13,18H
InChIKey
LLIVAVVLFZYFDU-UHFFFAOYSA-N
Compound name
[2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-phenylethyl] pyridine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.09726 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.10454 186.0
[M+Na]+ 403.08648 193.9
[M-H]- 379.08998 192.4
[M+NH4]+ 398.13108 195.3
[M+K]+ 419.06042 189.7
[M+H-H2O]+ 363.09452 174.1
[M+HCOO]- 425.09546 202.4
[M+CH3COO]- 439.11111 195.7
[M+Na-2H]- 401.07193 191.0
[M]+ 380.09671 187.3
[M]- 380.09781 187.3
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.